Methyl 2,5-dihydroxycinnamate
PubChem CID: 5353609
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| Compound Synonyms | Methyl 2,5-dihydroxycinnamate, 63177-57-1, 2,5-Dihydroxycinnamic acid methyl ester, methyl 3-(2,5-dihydroxyphenyl)acrylate, 123064-80-2, (E)-methyl 3-(2,5-dihydroxyphenyl)acrylate, 2,4-Dihydroxymethylcinnamate, methyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate, methyl grevillate, CHEBI:84089, Methyl 3-(2,5-dihydroxyphenyl)-2-propenoate, methyl 3-(2,5-dihydroxyphenyl)prop-2-enoate, 2-Propenoic acid, 3-(2,5-dihydroxyphenyl)-, methyl ester, MFCD00132932, 6LF2DGK4XM, 2-Propenoic acid, 3-(2,5-dihydroxyphenyl)-, methyl ester, (2E)-, CHEMBL17329, methyl-2,5-dihydroxycinnamate, methyl (2E)-3-(2,5-dihydroxyphenyl)prop-2-enoate, methyl 3-(2',5'dihydroxyphenyl)acrylate, methyl (E)-3-(2,5-dihydroxyphenyl)acrylate, Methyl 2,5-dihydoxycinnamate, BiomolKI_000061, BiomolKI2_000067, 3-(2,5-dihydroxyphenyl)-2-propenoic acid methyl ester, BMK1-G1, BML-EI146, SCHEMBL343784, CHEBI:93543, BQCNSTFWSKOWMA-GORDUTHDSA-N, HMS3411G10, HMS3675G10, BDBM50025624, HSCI1_000370, AKOS006271583, CCG-100665, Methyl 2 pound not5-Dihydroxycinnamate, ALX-270-098, SMP2_000107, NCGC00024661-02, AS-59872, BS-14687, HY-101006, CS-0020685, CS-0166762, F16667, K00021, Methyl (2E)-3-(2,5-dihydroxyphenyl)acrylate, SR-01000597715, Methyl (2E)-3-(2,5-dihydroxyphenyl)-2-propenoate, SR-01000597715-1, BRD-K35573744-001-02-7, BRD-K35573744-001-06-8, BRD-K88741031-001-01-0, Q27157467, 2,5-Dihydroxycinnamic acid methyl ester, >=95%, crystalline, 636-304-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COC=O)/C=C/cccO)ccc6O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 224.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate |
| Class | Cinnamic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | BQCNSTFWSKOWMA-GORDUTHDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | Methyl 2,5-dihydroxycinnamate, Methyl 3-(2',5'dihydroxyphenyl)acrylate, Methyl grevillate, Methyl 2,5-dihydroxycinnamic acid, Methyl 3-(2',5'dihydroxyphenyl)acrylic acid, Methyl grevillic acid, 2,5-Dihydroxycinnamate methyl ester, 2,4-Dihydroxymethylcinnamate, methyl 25-dihydroxycinnamate, methyl grevillate |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)OC, cO |
| Compound Name | Methyl 2,5-dihydroxycinnamate |
| Kingdom | Organic compounds |
| Exact Mass | 194.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 194.18 |
| 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/C10H10O4/c1-14-10(13)5-2-7-6-8(11)3-4-9(7)12/h2-6,11-12H,1H3/b5-2+ |
| Smiles | COC(=O)/C=C/C1=C(C=CC(=C1)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxycinnamic acids |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
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