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

• ChemBase ID: 197934
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NC(C(=O)O)CCC)cc2)C)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C18H21NO6/c1-4-5-14(17(21)22)19-16(20)9-24-12-6-7-13-10(2)11(3)18(23)25-15(13)8-12/h6-8,14H,4-5,9H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: JQUFOIJRAFPUIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253844
• PubChem CID: 3840472

CALCULATED PROPERTIES

• Acid pKa: 3.3328905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.07759075
• LogD (pH = 7.4): -1.1897364
• Log P: 2.229189
• Molar Refractivity: 89.1579 cm^3
• Polarizability: 34.738014 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