Methyl 4-methoxysalicylate
PubChem CID: 79523
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| Compound Synonyms | Methyl 4-methoxysalicylate, Methyl 2-hydroxy-4-methoxybenzoate, 5446-02-6, Benzoic acid, 2-hydroxy-4-methoxy-, methyl ester, 2-Hydroxy-4-methoxybenzoic Acid Methyl Ester, Methyl-4-methoxysalicylate, MFCD00008424, 2-hydroxy-4-methoxy-benzoic acid methyl ester, DTXSID00202860, EINECS 226-657-5, NSC 17154, NSC-17154, 4-Methoxysalicylic Acid Methyl Ester, 2-Hydroxy-4-methoxybenzoic Acid Methyl Ester, 2-Hydroxy-p-anisic Acid Methyl Ester, Methyl 2-Hydroxy-4-methoxybenzoate, Methyl 4-Methoxy-2-hydroxybenzoate, NSC 17154, Methyl 2-Hydroxy-p-anisate, SCHEMBL294143, CHEMBL502178, 2-methoxycarbonyl-5-methoxyphenol, DTXCID30125351, Methyl 4-methoxysalicylate, 98%, Methyl2-hydroxy-4-methoxybenzoate, 2R86H93L9U, methyl 4-methoxy,2-hydroxybenzoate, methyl 4-methoxy-2-hydroxybenzoate, NSC17154, methyl 2-hydroxy-4-methoxy-benzoate, STK279065, AKOS000121550, Methyl 2-hydroxy-4-methoxybenzoate #, CS-W009087, PS-6101, AC-23898, p-Anisic acid, 2-hydroxy-, methyl ester, SY008082, DB-007687, M1797, NS00044939, EN300-15505, A10288, Z24769843, (6E)-6-(Hydroxymethoxymethylene)-3-methoxy-2,4-cyclohexadien-1-one, 2,4-Cyclohexadien-1-one, 6-(hydroxymethoxymethylene)-3-methoxy-, (6E)-, 226-657-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COcccccc6)O))C=O)OC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 180.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-hydroxy-4-methoxybenzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZICRWXFGZCVTBZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.35 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.346 |
| Synonyms | methyl 4-methoxy-salicylate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO, cOC |
| Compound Name | Methyl 4-methoxysalicylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 182.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6061234615384614 |
| Inchi | InChI=1S/C9H10O4/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h3-5,10H,1-2H3 |
| Smiles | COC1=CC(=C(C=C1)C(=O)OC)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Caven (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699797 - 2. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all