Benzyl isoferulate
PubChem CID: 14151009
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| Compound Synonyms | Benzyl isoferulate, SCHEMBL16155888 |
|---|---|
| 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 | CC(CCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COcccccc6O)))/C=C/C=O)OCcccccc6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCc1ccccc1 |
| Inchi Key | URLDLSRJTIJNGH-CSKARUKUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | benzyl isoferulate |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)OC, cO, cOC |
| Compound Name | Benzyl isoferulate |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H16O4/c1-20-16-9-7-13(11-15(16)18)8-10-17(19)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3/b10-8+ |
| Smiles | COC1=C(C=C(C=C1)/C=C/C(=O)OCC2=CC=CC=C2)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
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