3-(4-chlorophenyl)-5-(4-methoxyphenyl)-9-methyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 188026
• Molecular Formular: C25H17ClO4
• Molecular Mass: 416.85308
• Monoisotopic Mass: 416.0815367
• SMILES: c12c(c(c3c(c(co3)c3ccc(cc3)Cl)c2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1c(coc1c2C)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H17ClO4/c1-14-24-21(22(13-29-24)16-3-7-17(26)8-4-16)11-20-19(12-23(27)30-25(14)20)15-5-9-18(28-2)10-6-15/h3-13H,1-2H3
• InChIKey: XBQWLTQIIGQCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5-(4-methoxyphenyl)-9-methyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-5-(4-methoxyphenyl)-9-methylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164243936
• PubChem CID: 1774029

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.982702
• LogD (pH = 7.4): 5.982702
• Log P: 5.982702
• Molar Refractivity: 125.3878 cm^3
• Polarizability: 46.77435 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds