6-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}hexanoic acid

• ChemBase ID: 191641
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCCCCCC(=O)O)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NCCCCCC(=O)O)cc(c2)C
• InChI: InChI=1S/C21H27NO6/c1-3-7-15-12-20(26)28-17-11-14(2)10-16(21(15)17)27-13-18(23)22-9-6-4-5-8-19(24)25/h10-12H,3-9,13H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: IWOZUBVJLZJOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetamido}hexanoic acid
• IUPAC Traditional name: 6-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetamido}hexanoic acid

Database IDs

• PubChem SID: 164247551
• PubChem CID: 3378282

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9576391
• LogD (pH = 7.4): 0.2056937
• Log P: 3.115153
• Molar Refractivity: 104.0815 cm^3
• Polarizability: 40.161793 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds