2-Hydroxy-4-Methoxybenzaldehyde
PubChem CID: 69600
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2-Hydroxy-4-methoxybenzaldehyde, 673-22-3, 4-Methoxysalicylaldehyde, Benzaldehyde, 2-hydroxy-4-methoxy-, 4-Methoxysalicyaldehyde, o-Hydroxy-p-methoxybenzaldehyde, p-Anisaldehyde, 2-hydroxy-, Salicylaldehyde, 4-methoxy-, 2-Hydroxy-4-methoxy-benzaldehyde, 2-Hydroxy-p-anisaldehyde, 2-Formyl-5-methoxyphenol, MFCD00003327, EINECS 211-604-0, NSC 155334, UNII-2N395P88LW, BRN 1072443, AI3-38507, 4-o-Methylresorcylaldehyde, NSC-155334, CHEMBL350966, 4-methoxy-2-hydroxybenzaldehyde, DTXSID1060970, FEMA NO. 4435, 2N395P88LW, 4-08-00-01754 (Beilstein Handbook Reference), 2-hydroxyanisaldehyde, 2-hydroxy4methoxybenzaldehyde, ghl.PD_Mitscher_leg0.298, 4-Methoxysalicylaldehyde,(S), SCHEMBL133876, 2-hydroxy-4methoxybenzaldehyde, 2-Hydroxy-4-methoxybenazldehyde, 4-methoxy-6-hydroxybenzaldehyde, DTXCID9044873, 2-hydroxyl-4-methoxybenzaldehyde, 4-METHOXY SALICYLAIDEHYDE, 2-hydroxy-4-methoxy benzaldehyde, 4-methoxy-2-hydroxy-benzaldehyde, CHEBI:183274, CS-D1182, HY-N0445, BDBM50139368, CL8285, NSC155334, s5156, STL195538, AKOS000112553, 2-Hydroxy-4-methoxybenzaldehyde, 98%, CCG-266224, FH11114, PS-3237, AC-24065, BP-11480, PD088138, SY012932, DB-021178, H0699, NS00022648, EN300-24375, Q15634116, Z188964138, 211-604-0 |
|---|---|
| Ghose Rule | False |
| 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 |
| Deep Smiles | COcccccc6)O))C=O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Phenols |
| Description | 2-hydroxy-4-methoxybenzaldehyde, also known as 4-methoxysalicylaldehyde or 2-hydroxy-P-anisaldehyde, is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2-hydroxy-4-methoxybenzaldehyde is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-hydroxy-4-methoxybenzaldehyde is a vanillin tasting compound found in black walnut, which makes 2-hydroxy-4-methoxybenzaldehyde a potential biomarker for the consumption of this food product. 2-hydroxy-4-methoxybenzaldehyde is a chemical compound and an isomer of vanillin. Urolithin M7, one of the urolithins, has also been synthesized from 2-hydroxy-4-methoxybenzaldehyde using the inverse electron-demand Diels–Alder reaction . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 135.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P14679, Q9UPN9, O15164 |
| Iupac Name | 2-hydroxy-4-methoxybenzaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT741 |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZUODJNEIXSNEU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -1.855 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.503 |
| Synonyms | 2-Hydroxy-4-methoxybenzaldehyde, 2-Hydroxy-p-anisaldehyde, 4-Methoxysalicyaldehyde, 4-Methoxysalicylaldehyde, 4-o-methylresorcylaldehyde, Benzaldehyde, 2-hydroxy-4-methoxy-, ghl.PD_Mitscher_leg0.298, O-hydroxy-p-methoxybenzaldehyde, p-Anisaldehyde, 2-hydroxy-, Salicylaldehyde, 4-methoxy-, 2- hydroxy - 4-methoxy benzaldehyde, 2-hydroxy-4-methoxy-benzaldehyde, 2-hydroxy-4-methoxybenzaldehyde, 2-hydroxγ-4-methoxybenzaldehyde, benzaldehyde, 2-hydroxy-4-methoxy-, p-methoxy-salicylic-aldehyde |
| Esol Class | Very soluble |
| Functional Groups | cC=O, cO, cOC |
| Compound Name | 2-Hydroxy-4-Methoxybenzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 152.15 |
| 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 | -1.6030601636363635 |
| Inchi | InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3 |
| Smiles | COC1=CC(=C(C=C1)C=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Marginatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Decalepis Hamiltonii (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200101/02)16:1<27::aid-ffj937>3.0.co;2-f - 3. Outgoing r'ship
FOUND_INto/from Hemidesmus Indicus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Ichnocarpus Frutescens (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361150 - 5. Outgoing r'ship
FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sclerocarya Birrea (Plant) Rel Props:Reference:ISBN:9788172363093