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

• ChemBase ID: 201006
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCCCC(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NCCCC(=O)O
• InChI: InChI=1S/C23H23NO6/c1-15-18-10-9-17(29-14-21(25)24-11-5-8-22(26)27)13-20(18)30-23(28)19(15)12-16-6-3-2-4-7-16/h2-4,6-7,9-10,13H,5,8,11-12,14H2,1H3,(H,24,25)(H,26,27)
• InChIKey: XEHXBPXBCPSHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256916
• PubChem CID: 1758784

CALCULATED PROPERTIES

• Acid pKa: 3.8008199
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0959764
• LogD (pH = 7.4): -0.4646258
• Log P: 2.7973802
• Molar Refractivity: 109.6894 cm^3
• Polarizability: 42.443676 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