3-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-[4-(2-methylpropoxy)phenyl]propanoic acid

• ChemBase ID: 217042
• Molecular Formular: C25H27NO7
• Molecular Mass: 453.48438
• Monoisotopic Mass: 453.17875221
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC(CC(=O)O)c1ccc(OCC(C)C)cc1
• Canonical SMILES: CC(COc1ccc(cc1)C(CC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O)C
• InChI: InChI=1S/C25H27NO7/c1-14(2)13-32-18-7-4-16(5-8-18)21(12-24(29)30)26-23(28)11-20-15(3)19-9-6-17(27)10-22(19)33-25(20)31/h4-10,14,21,27H,11-13H2,1-3H3,(H,26,28)(H,29,30)
• InChIKey: LQUXBZKJHUBSTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-[4-(2-methylpropoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-[4-(2-methylpropoxy)phenyl]propanoic acid

Database IDs

• PubChem SID: 164272952
• PubChem CID: 16407180

CALCULATED PROPERTIES

• Acid pKa: 3.786387
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.584038
• LogD (pH = 7.4): -0.120968804
• Log P: 3.301668
• Molar Refractivity: 120.4281 cm^3
• Polarizability: 46.743492 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds