4-{2-[3-(4-bromophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}butanoic acid

• ChemBase ID: 208400
• Molecular Formular: C24H20BrNO6
• Molecular Mass: 498.3227
• Monoisotopic Mass: 497.04739937
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br)NCCCC(=O)O
• InChI: InChI=1S/C24H20BrNO6/c1-13-16-9-18-19(14-4-6-15(25)7-5-14)12-31-20(18)11-21(16)32-24(30)17(13)10-22(27)26-8-2-3-23(28)29/h4-7,9,11-12H,2-3,8,10H2,1H3,(H,26,27)(H,28,29)
• InChIKey: WFPMGCHGHZPQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[3-(4-bromophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}butanoic acid
• IUPAC Traditional name: 4-{2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}butanoic acid

Database IDs

• PubChem SID: 164264310
• PubChem CID: 1783720

CALCULATED PROPERTIES

• Acid pKa: 3.8144512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9098824
• LogD (pH = 7.4): 0.34243634
• Log P: 3.5981238
• Molar Refractivity: 120.3121 cm^3
• Polarizability: 48.36066 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds