Methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
PubChem CID: 523498
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| Compound Synonyms | 56024-44-3, methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate, Methyl 3-(4-Hydroxy-3-methoxyphenyl)propionate, MFCD11975434, Methyl 3-[4-Hydroxy-3-(methyloxy)phenyl]propanoate, Methyl Dihydroferulate, Methyl Hydroferulate, SCHEMBL490876, CHEMBL226919, dihydroferulic acid methyl ester, Benzenepropanoic acid, 4-hydroxy-3-methoxy, methyl ester, DTXSID40335186, AKOS025393420, FH67181, MS-9665, DA-32850, SY053573, Methyl 4-hydroxy-3-methoxybenzenepropanoate, M1803, methyl3-(4-hydroxy-3-methoxyphenyl)propanoate, methyl 3-(3-methoxy-4-hydroxyphenyl)propionate, T72619, EN300-6490031, Methyl 3-(4-Hydroxy-3-methoxyphenyl)propionate_major, Hydrocinnamic acid, 4-hydroxy-3-methoxy-, methyl ester, ?-(4-Hydroxy-3-methoxyphenyl)propionic acid methyl ester, 3-(4-Hydroxy-3-methoxyphenyl)propionic Acid Methyl Ester, Benzenepropanoic acid, 4-hydroxy-3-methoxy-, methyl ester, Methyl hydroferulate, Methyl 3-(4-hydroxy-3-methoxyphenyl)propionate |
|---|---|
| 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 |
| Deep Smiles | COC=O)CCcccccc6)OC)))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | PDTCYIZPTRRYOT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | methyl 3-4-hydroxy-3-methoxyphenylpropanoate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O, cO, cOC |
| Compound Name | Methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate |
| Exact Mass | 210.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 210.23 |
| 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 |
| Inchi | InChI=1S/C11H14O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3,5,7,12H,4,6H2,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)CCC(=O)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Chenopodium Album (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17019936