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

• ChemBase ID: 200567
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NC(C(=O)O)CCCC)C)Cc1ccccc1
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C26H29NO6/c1-4-5-11-21(25(29)30)27-23(28)15-32-22-13-12-19-16(2)20(14-18-9-7-6-8-10-18)26(31)33-24(19)17(22)3/h6-10,12-13,21H,4-5,11,14-15H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: USVPEPLCTZZKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256477
• PubChem CID: 3271453

CALCULATED PROPERTIES

• Acid pKa: 3.5407875
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8131223
• LogD (pH = 7.4): 1.4027523
• Log P: 4.7655516
• Molar Refractivity: 123.4961 cm^3
• Polarizability: 47.88109 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