3-(4-Hydroxy-2-methoxyphenyl)-2-propenal
PubChem CID: 5374604
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| Compound Synonyms | 3-(4-Hydroxy-2-methoxyphenyl)-2-propenal, 4-Hydroxy-2-methoxycinnamaldehyde, (E)-3-(4-hydroxy-2-methoxyphenyl)prop-2-enal, SCHEMBL1682630, CHEMBL5430698, CHEBI:189757, MRCGVXARHKOYKU-NSCUHMNNSA-N, 3-(4-hydroxy-2-methoxyphenyl)prop-2-enal, EN300-1842507, (2E)-3-(4-Hydroxy-2-methoxyphenyl)-2-propenal, (2E)-3-(4-hydroxy-2-methoxyphenyl)prop-2-enal, (2E)-3-(4-Hydroxy-2-methoxyphenyl)-2-propenal #, 221029-53-4 |
|---|---|
| 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 | Cinnamic acids and derivatives |
| Deep Smiles | O=C/C=C/cccccc6OC))))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Phenols |
| Description | Constituent of sunflower and vanilla. 3-(4-Hydroxy-2-methoxyphenyl)-2-propenal is found in fats and oils and herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(4-hydroxy-2-methoxyphenyl)prop-2-enal |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.4 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | MRCGVXARHKOYKU-NSCUHMNNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (2E)-3-(4-Hydroxy-2-methoxyphenyl)-2-propenal, 3-(4-Hydroxy-2-methoxyphenyl)-2-propenal, 4-Hydroxy-2-methoxycinnamaldehyde, Ethyl 3-(4-methyl-2-oxo-1(2H)-quinolinyl)acrylate, 4-hydroxy-2-methoxycinnamaldehyde |
| Esol Class | Very soluble |
| Functional Groups | c/C=C/C=O, cO, cOC |
| Compound Name | 3-(4-Hydroxy-2-methoxyphenyl)-2-propenal |
| Kingdom | Organic compounds |
| Exact Mass | 178.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 178.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H10O3/c1-13-10-7-9(12)5-4-8(10)3-2-6-11/h2-7,12H,1H3/b3-2+ |
| Smiles | COC1=C(C=CC(=C1)O)/C=C/C=O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxyphenols |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884779