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

• ChemBase ID: 199831
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)NCCCC(=O)O
• Canonical SMILES: Cc1c(OCC(=O)NCCCC(=O)O)ccc2c1oc(=O)cc2CC
• InChI: InChI=1S/C18H21NO6/c1-3-12-9-17(23)25-18-11(2)14(7-6-13(12)18)24-10-15(20)19-8-4-5-16(21)22/h6-7,9H,3-5,8,10H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: MNJVXVXJNGHGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255741
• PubChem CID: 1756369

CALCULATED PROPERTIES

• Acid pKa: 3.8231115
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.101570226
• LogD (pH = 7.4): -1.4701692
• Log P: 1.781447
• Molar Refractivity: 90.2785 cm^3
• Polarizability: 34.666412 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