[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (Z)-3-phenylprop-2-enoate
PubChem CID: 5316043
Connections displayed (default: 10).
Loading graph...
| 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(CCCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COccc/C=CCOC=O)/C=Ccccccc6)))))))))))))ccc6O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCCCC1CCCCC1 |
| Classyfire Subclass | Cinnamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (Z)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC=Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQEKGAVAEOAXJU-TVYVFBHLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1052631578947368 |
| Logs | -4.012 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.055 |
| Synonyms | coniferyl-cinnamate |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=CC, c/C=CC(=O)OC, cO, cOC |
| Compound Name | [(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (Z)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.18935075652174 |
| Inchi | InChI=1S/C19H18O4/c1-22-18-14-16(9-11-17(18)20)8-5-13-23-19(21)12-10-15-6-3-2-4-7-15/h2-12,14,20H,13H2,1H3/b8-5-,12-10- |
| Smiles | COC1=C(C=CC(=C1)/C=C\COC(=O)/C=C\C2=CC=CC=C2)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Lindera Benzoin (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Styrax (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Styrax Agrestis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Styrax Ferrugineus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Styrax Formosanus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Styrax Hookeri (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Styrax Japonicus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Styrax Obassia (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Styrax Officinalis (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Styrax Perkinsiae (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Styrax Rulatum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Styrax Serrulatum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Styrax Tonkinensis (Plant) Rel Props:Reference: