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

• ChemBase ID: 197901
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)CCC)CC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2CC
• InChI: InChI=1S/C18H21NO6/c1-3-5-14(18(22)23)19-16(20)10-24-12-6-7-13-11(4-2)8-17(21)25-15(13)9-12/h6-9,14H,3-5,10H2,1-2H3,(H,19,20)(H,22,23)
• InChIKey: UOXVEDMIWSGBBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253811
• PubChem CID: 3722775

CALCULATED PROPERTIES

• Acid pKa: 3.334015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12767889
• LogD (pH = 7.4): -1.1404653
• Log P: 2.278207
• Molar Refractivity: 89.4018 cm^3
• Polarizability: 34.73813 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds