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

• ChemBase ID: 196920
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2CCC
• InChI: InChI=1S/C21H27NO6/c1-4-6-8-16(21(25)26)22-18(23)12-27-17-10-9-15-14(7-5-2)11-19(24)28-20(15)13(17)3/h9-11,16H,4-8,12H2,1-3H3,(H,22,23)(H,25,26)
• InChIKey: DTNAANVQNKVHBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252830
• PubChem CID: 4271742

CALCULATED PROPERTIES

• Acid pKa: 3.5425768
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7300596
• LogD (pH = 7.4): 0.31853747
• Log P: 3.6807656
• Molar Refractivity: 103.645 cm^3
• Polarizability: 40.161728 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds