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

• ChemBase ID: 205767
• Molecular Formular: C25H14Cl2O5
• Molecular Mass: 465.28166
• Monoisotopic Mass: 464.02182891
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCc1cc(c(cc1)Cl)Cl)cc2
• Canonical SMILES: O=c1oc2cc(OCc3ccc(c(c3)Cl)Cl)ccc2c(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C25H14Cl2O5/c26-20-8-5-14(9-21(20)27)13-30-16-6-7-17-18(12-24(28)31-23(17)11-16)19-10-15-3-1-2-4-22(15)32-25(19)29/h1-12H,13H2
• InChIKey: JWKRESHQXAUUFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261677
• PubChem CID: 1774821

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6836925
• LogD (pH = 7.4): 5.6836925
• Log P: 5.6836925
• Molar Refractivity: 121.4175 cm^3
• Polarizability: 46.557198 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