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

• ChemBase ID: 205994
• Molecular Formular: C26H16Cl2O5
• Molecular Mass: 479.30824
• Monoisotopic Mass: 478.03747897
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(OCc1cc(c(cc1)Cl)Cl)cc2)C
• Canonical SMILES: O=c1oc2c(C)c(OCc3ccc(c(c3)Cl)Cl)ccc2c(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H16Cl2O5/c1-14-22(31-13-15-6-8-20(27)21(28)10-15)9-7-17-18(12-24(29)33-25(14)17)19-11-16-4-2-3-5-23(16)32-26(19)30/h2-12H,13H2,1H3
• InChIKey: KREORIZQHGJZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261904
• PubChem CID: 1806418

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.1971135
• LogD (pH = 7.4): 6.1971135
• Log P: 6.1971135
• Molar Refractivity: 126.4587 cm^3
• Polarizability: 48.319736 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