2-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

• ChemBase ID: 184759
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)NC(C(=O)O)Cc1ccccc1)CC
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-3-16-11-17-14(2)9-22(26)30-20(17)12-19(16)29-13-21(25)24-18(23(27)28)10-15-7-5-4-6-8-15/h4-9,11-12,18H,3,10,13H2,1-2H3,(H,24,25)(H,27,28)
• InChIKey: PIFDTDZOSWFTGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid
• IUPAC Traditional name: 2-{2-[(6-ethyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164240669
• PubChem CID: 3402935

CALCULATED PROPERTIES

• Acid pKa: 3.4247856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4170095
• LogD (pH = 7.4): 0.08434657
• Log P: 3.4808636
• Molar Refractivity: 109.937 cm^3
• Polarizability: 42.36898 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds