2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)pentanoic acid

• ChemBase ID: 204406
• Molecular Formular: C24H25NO7
• Molecular Mass: 439.4578
• Monoisotopic Mass: 439.16310215
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC
• InChI: InChI=1S/C24H25NO7/c1-4-5-19(24(28)29)25-21(26)13-31-20-11-10-17-18(12-22(27)32-23(17)14(20)2)15-6-8-16(30-3)9-7-15/h6-12,19H,4-5,13H2,1-3H3,(H,25,26)(H,28,29)
• InChIKey: AZBXUQJVCALLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)pentanoic acid
• IUPAC Traditional name: 2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164260316
• PubChem CID: 4357287

CALCULATED PROPERTIES

• Acid pKa: 3.451298
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2847489
• LogD (pH = 7.4): -0.066175304
• Log P: 3.3231924
• Molar Refractivity: 125.5759 cm^3
• Polarizability: 44.899776 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds