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

• ChemBase ID: 193895
• Molecular Formular: C20H15BrO3
• Molecular Mass: 383.2353
• Monoisotopic Mass: 382.02045634
• SMILES: c1(c2c(oc(=O)c1CC)cc1c(c(co1)c1ccc(cc1)Br)c2)C
• Canonical SMILES: CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br
• InChI: InChI=1S/C20H15BrO3/c1-3-14-11(2)15-8-16-17(12-4-6-13(21)7-5-12)10-23-18(16)9-19(15)24-20(14)22/h4-10H,3H2,1-2H3
• InChIKey: GFBSQNCQVQKBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249805
• PubChem CID: 3783302

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.497975
• LogD (pH = 7.4): 5.497975
• Log P: 5.497975
• Molar Refractivity: 96.3888 cm^3
• Polarizability: 39.194603 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds