2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid

• ChemBase ID: 202150
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NC(C(=O)O)CCC)C)Cc1ccccc1
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C25H27NO6/c1-4-8-20(24(28)29)26-22(27)14-31-21-12-11-18-15(2)19(13-17-9-6-5-7-10-17)25(30)32-23(18)16(21)3/h5-7,9-12,20H,4,8,13-14H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: OFKJONSDTLMQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid
• IUPAC Traditional name: 2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164258060
• PubChem CID: 4355254

CALCULATED PROPERTIES

• Acid pKa: 3.4635465
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.294291
• LogD (pH = 7.4): 0.9350269
• Log P: 4.320983
• Molar Refractivity: 118.8951 cm^3
• Polarizability: 46.04352 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds