7-[(4-ethenylphenyl)methoxy]-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one

• ChemBase ID: 191988
• Molecular Formular: C26H22O4
• Molecular Mass: 398.45048
• Monoisotopic Mass: 398.15180918
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCc1ccc(C=C)cc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C26H22O4/c1-4-18-5-7-19(8-6-18)16-29-24-14-13-22-23(15-25(27)30-26(22)17(24)2)20-9-11-21(28-3)12-10-20/h4-15H,1,16H2,2-3H3
• InChIKey: GDKVPSOAFXQQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-ethenylphenyl)methoxy]-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[(4-ethenylphenyl)methoxy]-4-(4-methoxyphenyl)-8-methylchromen-2-one

Database IDs

• PubChem SID: 164247898
• PubChem CID: 1769892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.875812
• LogD (pH = 7.4): 5.875812
• Log P: 5.875812
• Molar Refractivity: 127.3678 cm^3
• Polarizability: 45.202732 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds