ethyl 3-{7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 196791
• Molecular Formular: C25H26O5
• Molecular Mass: 406.47094
• Monoisotopic Mass: 406.17802393
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(C=C)cc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C25H26O5/c1-5-18-7-9-19(10-8-18)15-29-22-13-11-20-16(3)21(12-14-23(26)28-6-2)25(27)30-24(20)17(22)4/h5,7-11,13H,1,6,12,14-15H2,2-4H3
• InChIKey: WHAKVFNUYGQSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{7-[(4-ethenylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoate

Database IDs

• PubChem SID: 164252701
• PubChem CID: 1296102

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3668275
• LogD (pH = 7.4): 5.3668275
• Log P: 5.3668275
• Molar Refractivity: 116.3761 cm^3
• Polarizability: 44.89725 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds