4-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid

• ChemBase ID: 180829
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)NCCCC(=O)O)CC
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)NCCCC(=O)O
• InChI: InChI=1S/C18H21NO6/c1-3-12-8-13-11(2)7-18(23)25-15(13)9-14(12)24-10-16(20)19-6-4-5-17(21)22/h7-9H,3-6,10H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: COKCQQKSOGRBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid
• IUPAC Traditional name: 4-{2-[(6-ethyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}butanoic acid

Database IDs

• PubChem SID: 164236739
• PubChem CID: 1747653

CALCULATED PROPERTIES

• Acid pKa: 3.8096344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.08855618
• LogD (pH = 7.4): -1.4764847
• Log P: 1.781447
• Molar Refractivity: 90.2785 cm^3
• Polarizability: 34.66433 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