3-(4-bromophenyl)-4-methyl-9-propyl-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 195233
• Molecular Formular: C21H17BrO3
• Molecular Mass: 397.26188
• Monoisotopic Mass: 396.0361064
• SMILES: c12c3c(cc(=O)oc3cc(c1c(co2)c1ccc(cc1)Br)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c1occ(c1c(c2)C)c1ccc(cc1)Br
• InChI: InChI=1S/C21H17BrO3/c1-3-4-14-10-18(23)25-17-9-12(2)19-16(11-24-21(19)20(14)17)13-5-7-15(22)8-6-13/h5-11H,3-4H2,1-2H3
• InChIKey: JMBGOPQMZRUNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-4-methyl-9-propyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 3-(4-bromophenyl)-4-methyl-9-propylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164251143
• PubChem CID: 1748542

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0604143
• LogD (pH = 7.4): 6.0604143
• Log P: 6.0604143
• Molar Refractivity: 101.6739 cm^3
• Polarizability: 40.959427 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