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

• ChemBase ID: 209607
• 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)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br
• InChI: InChI=1S/C24H20BrNO6/c1-3-19(23(28)29)26-22(27)9-16-12(2)15-8-17-18(13-4-6-14(25)7-5-13)11-31-20(17)10-21(15)32-24(16)30/h4-8,10-11,19H,3,9H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: PGHHRZUDMKIHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265517
• PubChem CID: 4835687

CALCULATED PROPERTIES

• Acid pKa: 3.4025192
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.078569
• LogD (pH = 7.4): 0.7614583
• Log P: 4.1637363
• Molar Refractivity: 119.8756 cm^3
• Polarizability: 48.36066 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds