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

• ChemBase ID: 197497
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NC(C(=O)O)CCC)Cc1ccccc1
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-3-7-20(23(27)28)25-22(26)14-30-17-10-11-18-15(2)19(24(29)31-21(18)13-17)12-16-8-5-4-6-9-16/h4-6,8-11,13,20H,3,7,12,14H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: UEOYYHPYQFKHHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253407
• PubChem CID: 3337118

CALCULATED PROPERTIES

• Acid pKa: 3.3319736
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6550908
• LogD (pH = 7.4): 0.3884304
• Log P: 3.8075614
• Molar Refractivity: 113.8539 cm^3
• Polarizability: 44.280033 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