7-[(4-chlorophenyl)methoxy]-8-methyl-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 205693
• Molecular Formular: C26H17ClO5
• Molecular Mass: 444.86318
• Monoisotopic Mass: 444.07645132
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(OCc1ccc(Cl)cc1)cc2)C
• Canonical SMILES: Clc1ccc(cc1)COc1ccc2c(c1C)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H17ClO5/c1-15-22(30-14-16-6-8-18(27)9-7-16)11-10-19-20(13-24(28)32-25(15)19)21-12-17-4-2-3-5-23(17)31-26(21)29/h2-13H,14H2,1H3
• InChIKey: DQIOSCJMUZMVMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-chlorophenyl)methoxy]-8-methyl-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-[(4-chlorophenyl)methoxy]-8-methyl-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164261603
• PubChem CID: 1774575

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.593069
• LogD (pH = 7.4): 5.593069
• Log P: 5.593069
• Molar Refractivity: 121.6539 cm^3
• Polarizability: 46.39843 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds