4-Methoxyphenylacetic Acid
PubChem CID: 7690
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-Methoxyphenylacetic acid, 104-01-8, 2-(4-methoxyphenyl)acetic acid, Homoanisic acid, p-Methoxyphenylacetic acid, Benzeneacetic acid, 4-methoxy-, (4-Methoxyphenyl)acetic acid, 4-Methoxybenzeneacetic acid, 2-(p-Anisyl)acetic acid, (p-Methoxyphenyl)acetic acid, p-Anisylacetic acid, p-Methoxy-alpha-toluic acid, MFCD00004345, NSC 27799, Homoanisate, 4-Methoxyphenylaceticacid, CHEBI:55501, Acetic acid, (p-methoxyphenyl)-, EINECS 203-166-4, AJP2V8U5K6, Homo-p-anisic acid, Acetic acid, p-methoxyphenyl-, p-Methoxy-a-toluate, BRN 1101737, (4-Methoxy-phenyl)-acetic acid, 2-(p-Anisyl)acetate, 4-Methoxybenzeneacetate, p-methoxyphenyl-acetate, p-Methoxy-alpha-toluate, 4-methoxy-benzeneacetate, 4-methoxyphenacetic acid, p-Methoxy-a-toluic acid, (p-Methoxyphenyl)acetate, NSC-27799, NSC-65597, p-methoxyphenyl-acetic acid, UNII-AJP2V8U5K6, 4-Methoxy phenylacetic acid, 4-methoxyphenylacetate, (4-Methoxy-phenyl)-acetate, 4-methoxy-benzeneacetic acid, p-Methoxy-.alpha.-toluic acid, DTXSID1059288, 4-10-00-00544 (Beilstein Handbook Reference), 2-(P-METHOXYPHENYL)ACETIC ACID, WLN: QV1R DO1, 4-Methoxyphenyl acetic acid, p-Methoxyphenylacetate, ONONETIN_met012, p-Methoxy-I+--toluate, (4-methoxyphenyl)acetate, Epitope ID:119696, p-methoxyphenyl acetic acid, p-Methoxy-I+--toluic acid, para-methoxyphenylacetic acid, NCIOpen2_000187, p-methoxy phenyl acetic acid, SCHEMBL240822, (4-methoxyphenyl)-acetic acid, (4methoxy-phenyl)-acetic acid, (4-methoxyphenyl)ethanoic acid, CHEMBL1760597, DTXCID3032836, 2-(4-methoxyphenyl)-acetic acid, [4-(methyloxy)phenyl]acetic acid, BDBM231634, BCP27492, NSC27799, NSC65597, STR06306, acetic acid, 2-(4-methoxyphenyl)-, BBL009361, s6273, STK498739, AKOS000119748, AC-2432, CS-W004206, FM71195, HY-W004206, PS-3381, PD124018, SY001095, M0742, NS00023274, EN300-19915, D70488, M13960, 4-Methoxyphenylacetic acid, ReagentPlus(R), 99%, AE-562/40223956, Q63398108, F3308-1732, Z104476074, 4-Methoxyphenylacetic acid, Vetec(TM) reagent grade, 98%, 203-166-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COcccccc6))CC=O)O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Phenol ethers |
| Description | 4-Methoxyphenylacetic acid is a 4-O-Methylated catecholamine metabolite found in normal human urine, cerebrospinal fluid and brain tissue. (PMIDs 6511847, 4645252, 12416886) [HMDB] |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P59534 |
| Iupac Name | 2-(4-methoxyphenyl)acetic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.4 |
| Superclass | Benzenoids |
| Subclass | Phenylacetic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRPFNQUDKRYCNX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.559 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.736 |
| Synonyms | (4-Methoxy-phenyl)-acetate, (4-Methoxy-phenyl)-acetic acid, (4-Methoxyphenyl)acetate, (4-Methoxyphenyl)acetic acid, (p-Methoxyphenyl)acetate, (p-Methoxyphenyl)acetic acid, 2-(p-Anisyl)acetate, 2-(p-Anisyl)acetic acid, 4-Methoxy phenylacetic acid, 4-methoxy-benzeneacetate, 4-methoxy-benzeneacetic acid, 4-Methoxybenzeneacetate, 4-Methoxybenzeneacetic acid, 4-Methoxyphenylacetate, Homo-p-anisic acid, Homoanisate, Homoanisic acid, p-Methoxy-a-toluate, p-Methoxy-a-toluic acid, p-Methoxy-alpha-toluate, p-Methoxy-alpha-toluic acid, P-Methoxy-α-toluate, P-Methoxy-α-toluic acid, p-methoxyphenyl-acetate, p-methoxyphenyl-acetic acid, P-Methoxyphenylacetate, P-Methoxyphenylacetic acid, p-Methoxyphenylacetic acid, p-Methoxy-α-toluate, p-Methoxy-α-toluic acid, p-Methoxyphenylacetate, 3-Methoxyphenylacetic acid, potassium salt, 3-Methoxyphenylacetic acid, 4-Methoxy-benzeneacetate, 4-Methoxy-benzeneacetic acid, homo-P-Anisic acid, P-Methoxyphenyl-acetate, P-Methoxyphenyl-acetic acid, 4-methoxyphenylacetic acid |
| Substituent Name | Phenylacetate, Methoxybenzene, Phenol ether, Anisole, Alkyl aryl ether, Monocarboxylic acid or derivatives, Ether, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, cOC |
| Compound Name | 4-Methoxyphenylacetic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 166.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.9368911999999998 |
| Inchi | InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) |
| Smiles | COC1=CC=C(C=C1)CC(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Anisoles |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Koreana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090612