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

• ChemBase ID: 197784
• Molecular Formular: C24H24O5
• Molecular Mass: 392.44436
• Monoisotopic Mass: 392.16237387
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(C=C)cc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C24H24O5/c1-4-17-6-8-18(9-7-17)15-28-19-10-11-20-16(3)21(12-13-23(25)27-5-2)24(26)29-22(20)14-19/h4,6-11,14H,1,5,12-13,15H2,2-3H3
• InChIKey: NATCZIDISJVTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253694
• PubChem CID: 1751883

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8534064
• LogD (pH = 7.4): 4.8534064
• Log P: 4.8534064
• Molar Refractivity: 111.3349 cm^3
• Polarizability: 43.13041 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds