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

• ChemBase ID: 204926
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC
• InChI: InChI=1S/C23H23NO7/c1-4-18(23(27)28)24-20(25)12-30-19-10-9-16-17(11-21(26)31-22(16)13(19)2)14-5-7-15(29-3)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,25)(H,27,28)
• InChIKey: IYUVENHFEPDJIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260836
• PubChem CID: 3698238

CALCULATED PROPERTIES

• Acid pKa: 3.365558
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7581523
• LogD (pH = 7.4): -0.5327441
• Log P: 2.8786237
• Molar Refractivity: 120.9749 cm^3
• Polarizability: 43.066376 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds