8-benzyl-3-(4-bromophenyl)-4,9-dimethyl-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 196852
• Molecular Formular: C26H19BrO3
• Molecular Mass: 459.33126
• Monoisotopic Mass: 458.05175647
• SMILES: c1(c2c3c(c(co3)c3ccc(cc3)Br)c(cc2oc(=O)c1Cc1ccccc1)C)C
• Canonical SMILES: Brc1ccc(cc1)c1coc2c1c(C)cc1c2c(C)c(c(=O)o1)Cc1ccccc1
• InChI: InChI=1S/C26H19BrO3/c1-15-12-22-24(16(2)20(26(28)30-22)13-17-6-4-3-5-7-17)25-23(15)21(14-29-25)18-8-10-19(27)11-9-18/h3-12,14H,13H2,1-2H3
• InChIKey: YLONKZMWMPGONE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-3-(4-bromophenyl)-4,9-dimethyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 8-benzyl-3-(4-bromophenyl)-4,9-dimethylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164252762
• PubChem CID: 1749773

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: 48.7086 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