6-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid

• ChemBase ID: 194943
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCCCCCC(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NCCCCCC(=O)O
• InChI: InChI=1S/C25H27NO6/c1-17-20-12-11-19(31-16-23(27)26-13-7-3-6-10-24(28)29)15-22(20)32-25(30)21(17)14-18-8-4-2-5-9-18/h2,4-5,8-9,11-12,15H,3,6-7,10,13-14,16H2,1H3,(H,26,27)(H,28,29)
• InChIKey: PDWXMSJURZFIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid
• IUPAC Traditional name: 6-{2-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}hexanoic acid

Database IDs

• PubChem SID: 164250853
• PubChem CID: 1798494

CALCULATED PROPERTIES

• Acid pKa: 4.3719587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5290034
• LogD (pH = 7.4): 0.7770581
• Log P: 3.6865175
• Molar Refractivity: 118.8914 cm^3
• Polarizability: 46.117126 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