2-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid

• ChemBase ID: 196926
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NC(C(=O)O)CCCC)Cc1ccccc1
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C25H27NO6/c1-3-4-10-21(24(28)29)26-23(27)15-31-18-11-12-19-16(2)20(25(30)32-22(19)14-18)13-17-8-6-5-7-9-17/h5-9,11-12,14,21H,3-4,10,13,15H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: HRLSIGDRKSFEKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid
• IUPAC Traditional name: 2-{2-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}hexanoic acid

Database IDs

• PubChem SID: 164252836
• PubChem CID: 3752792

CALCULATED PROPERTIES

• Acid pKa: 3.4193382
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1830597
• LogD (pH = 7.4): 0.85418326
• Log P: 4.25213
• Molar Refractivity: 118.4549 cm^3
• Polarizability: 46.117126 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