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

• ChemBase ID: 194935
• Molecular Formular: C22H19BrO3
• Molecular Mass: 411.28846
• Monoisotopic Mass: 410.05175647
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)occ2c1ccc(cc1)Br
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1c(coc1c2C)c1ccc(cc1)Br
• InChI: InChI=1S/C22H19BrO3/c1-3-4-5-15-10-20(24)26-22-13(2)21-18(11-17(15)22)19(12-25-21)14-6-8-16(23)9-7-14/h6-12H,3-5H2,1-2H3
• InChIKey: LNOMTSQDNZRXRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250845
• PubChem CID: 1798485

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.504983
• LogD (pH = 7.4): 6.504983
• Log P: 6.504983
• Molar Refractivity: 106.2749 cm^3
• Polarizability: 42.798195 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