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

• ChemBase ID: 199910
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCCCC(=O)O)C)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)NCCCC(=O)O
• InChI: InChI=1S/C24H25NO6/c1-15-18-10-11-20(30-14-21(26)25-12-6-9-22(27)28)16(2)23(18)31-24(29)19(15)13-17-7-4-3-5-8-17/h3-5,7-8,10-11H,6,9,12-14H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: UOYRCTDQBSFTNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255820
• PubChem CID: 1756611

CALCULATED PROPERTIES

• Acid pKa: 3.821924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.629778
• LogD (pH = 7.4): 0.058624607
• Log P: 3.3108015
• Molar Refractivity: 114.7306 cm^3
• Polarizability: 44.206635 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