4-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid

• ChemBase ID: 199902
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCCCC(=O)O)cc2)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCCCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-10-11(2)17(22)24-14-8-12(5-6-13(10)14)23-9-15(19)18-7-3-4-16(20)21/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: XIMGYEOAJWRIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid
• IUPAC Traditional name: 4-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetamido}butanoic acid

Database IDs

• PubChem SID: 164255812
• PubChem CID: 1756588

CALCULATED PROPERTIES

• Acid pKa: 3.8013215
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48191184
• LogD (pH = 7.4): -2.0427678
• Log P: 1.2190075
• Molar Refractivity: 84.9934 cm^3
• Polarizability: 32.90867 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds