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

• ChemBase ID: 195248
• Molecular Formular: C27H19ClO6
• Molecular Mass: 474.88916
• Monoisotopic Mass: 474.08701601
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1c3c(oc(=O)c1)cc(cc3)OC)cc2)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2COc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C27H19ClO6/c1-15-26(16-3-5-18(28)6-4-16)27(30)22-10-8-20(13-24(22)33-15)32-14-17-11-25(29)34-23-12-19(31-2)7-9-21(17)23/h3-13H,14H2,1-2H3
• InChIKey: YPCSVFCKWLGBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251158
• PubChem CID: 1748562

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.1489034
• LogD (pH = 7.4): 5.1489034
• Log P: 5.1489034
• Molar Refractivity: 128.6345 cm^3
• Polarizability: 48.984703 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds