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

• ChemBase ID: 208424
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)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)C
• InChI: InChI=1S/C25H23NO6/c1-4-20(24(28)29)26-23(27)10-17-14(3)16-9-18-19(15-7-5-13(2)6-8-15)12-31-21(18)11-22(16)32-25(17)30/h5-9,11-12,20H,4,10H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: HCMATYWCWYGVSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264334
• PubChem CID: 4834351

CALCULATED PROPERTIES

• Acid pKa: 3.4025233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8232418
• LogD (pH = 7.4): 0.5061281
• Log P: 3.908405
• Molar Refractivity: 117.294 cm^3
• Polarizability: 47.393986 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