6-benzyl-3-(4-bromophenyl)-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 192798
• Molecular Formular: C26H19BrO3
• Molecular Mass: 459.33126
• Monoisotopic Mass: 458.05175647
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)occ1c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1coc2c1cc1c(C)c(Cc3ccccc3)c(=O)oc1c2C
• InChI: InChI=1S/C26H19BrO3/c1-15-20-13-22-23(18-8-10-19(27)11-9-18)14-29-24(22)16(2)25(20)30-26(28)21(15)12-17-6-4-3-5-7-17/h3-11,13-14H,12H2,1-2H3
• InChIKey: ITSVAPFMVZXULY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-3-(4-bromophenyl)-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-benzyl-3-(4-bromophenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164248708
• PubChem CID: 1784515

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.1452003
• LogD (pH = 7.4): 7.1452003
• Log P: 7.1452003
• Molar Refractivity: 121.525 cm^3
• Polarizability: 48.70734 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