6-benzyl-3-(4-bromophenyl)-5-methyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 191972
• Molecular Formular: C25H17BrO3
• Molecular Mass: 445.30468
• Monoisotopic Mass: 444.0361064
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)Cc1ccccc1
• Canonical SMILES: Brc1ccc(cc1)c1coc2c1cc1c(c2)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C25H17BrO3/c1-15-19-12-21-22(17-7-9-18(26)10-8-17)14-28-23(21)13-24(19)29-25(27)20(15)11-16-5-3-2-4-6-16/h2-10,12-14H,11H2,1H3
• InChIKey: VPSCLNILVNNWPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-3-(4-bromophenyl)-5-methyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-benzyl-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164247882
• PubChem CID: 1769880

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.6317787
• LogD (pH = 7.4): 6.6317787
• Log P: 6.6317787
• Molar Refractivity: 116.4838 cm^3
• Polarizability: 46.942184 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds