3-(4-chlorophenyl)-7-[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-4H-chromen-4-one

• ChemBase ID: 198345
• Molecular Formular: C27H19ClO5
• Molecular Mass: 458.88976
• Monoisotopic Mass: 458.09210139
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1c3c(oc(=O)c1)cc(cc3C)C)cc2)c1ccc(cc1)Cl
• Canonical SMILES: Cc1cc(C)c2c(c1)oc(=O)cc2COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C27H19ClO5/c1-15-9-16(2)26-18(11-25(29)33-24(26)10-15)13-31-20-7-8-21-23(12-20)32-14-22(27(21)30)17-3-5-19(28)6-4-17/h3-12,14H,13H2,1-2H3
• InChIKey: OBQHAQZKVBLCIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-7-[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-7-[(5,7-dimethyl-2-oxochromen-4-yl)methoxy]chromen-4-one

Database IDs

• PubChem SID: 164254255
• PubChem CID: 1802150

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.131345
• LogD (pH = 7.4): 6.131345
• Log P: 6.131345
• Molar Refractivity: 126.4346 cm^3
• Polarizability: 48.143665 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