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

• ChemBase ID: 197733
• Molecular Formular: C26H17ClO6
• Molecular Mass: 460.86258
• Monoisotopic Mass: 460.07136594
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1c3c(oc(=O)c1)cc(cc3)OC)cc2)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C26H17ClO6/c1-30-18-6-8-20-16(10-25(28)33-24(20)11-18)13-31-19-7-9-21-23(12-19)32-14-22(26(21)29)15-2-4-17(27)5-3-15/h2-12,14H,13H2,1H3
• InChIKey: TXDHLNCUWNJPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253643
• PubChem CID: 1751775

CALCULATED PROPERTIES

• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9468307
• LogD (pH = 7.4): 4.9468307
• Log P: 4.9468307
• Molar Refractivity: 122.8154 cm^3
• Polarizability: 47.14773 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds