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

• ChemBase ID: 190843
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCCCCC(=O)O)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C20H25NO6/c1-2-6-14-11-20(25)27-17-12-15(8-9-16(14)17)26-13-18(22)21-10-5-3-4-7-19(23)24/h8-9,11-12H,2-7,10,13H2,1H3,(H,21,22)(H,23,24)
• InChIKey: ZSPSJLLQFDYRSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246753
• PubChem CID: 1755629

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4442177
• LogD (pH = 7.4): -0.3077277
• Log P: 2.6017315
• Molar Refractivity: 99.0403 cm^3
• Polarizability: 38.401062 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