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

• ChemBase ID: 197709
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)NC(C(=O)O)CCCC)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2CC)C
• InChI: InChI=1S/C21H27NO6/c1-5-7-8-16(21(25)26)22-20(24)13(4)27-17-10-9-15-14(6-2)11-18(23)28-19(15)12(17)3/h9-11,13,16H,5-8H2,1-4H3,(H,22,24)(H,25,26)
• InChIKey: MBSGLPJJKZLHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253619
• PubChem CID: 3578399

CALCULATED PROPERTIES

• Acid pKa: 3.6116223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9208163
• LogD (pH = 7.4): 0.4660122
• Log P: 3.8049612
• Molar Refractivity: 103.5379 cm^3
• Polarizability: 40.161594 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds