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

• ChemBase ID: 193998
• Molecular Formular: C21H17BrO3
• Molecular Mass: 397.26188
• Monoisotopic Mass: 396.0361064
• SMILES: c1(c2c(oc1)cc1c(c(cc(=O)o1)CCCC)c2)c1ccc(cc1)Br
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1c(c2)occ1c1ccc(cc1)Br
• InChI: InChI=1S/C21H17BrO3/c1-2-3-4-14-9-21(23)25-20-11-19-17(10-16(14)20)18(12-24-19)13-5-7-15(22)8-6-13/h5-12H,2-4H2,1H3
• InChIKey: HSKDGBPABAELCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-5-butyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(4-bromophenyl)-5-butylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164249908
• PubChem CID: 3786222

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.9915614
• LogD (pH = 7.4): 5.9915614
• Log P: 5.9915614
• Molar Refractivity: 101.2337 cm^3
• Polarizability: 41.034332 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds