3-(4-bromophenyl)-9-methyl-5-propyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 193865
• Molecular Formular: C21H17BrO3
• Molecular Mass: 397.26188
• Monoisotopic Mass: 396.0361064
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)occ2c1ccc(cc1)Br
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1c(coc1c2C)c1ccc(cc1)Br
• InChI: InChI=1S/C21H17BrO3/c1-3-4-14-9-19(23)25-21-12(2)20-17(10-16(14)21)18(11-24-20)13-5-7-15(22)8-6-13/h5-11H,3-4H2,1-2H3
• InChIKey: NDSTVXOEBMXSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-9-methyl-5-propyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(4-bromophenyl)-9-methyl-5-propylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164249775
• PubChem CID: 1798088

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: 40.958176 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