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

• ChemBase ID: 206161
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NC(C(=O)O)CC)cc2)c1ccc(cc1)OC
• Canonical SMILES: CCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC
• InChI: InChI=1S/C22H21NO7/c1-3-18(22(26)27)23-20(24)12-29-15-8-9-16-17(11-21(25)30-19(16)10-15)13-4-6-14(28-2)7-5-13/h4-11,18H,3,12H2,1-2H3,(H,23,24)(H,26,27)
• InChIKey: PJQZRGWZJMKNSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262071
• PubChem CID: 3708519

CALCULATED PROPERTIES

• Acid pKa: 3.2216234
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.10824618
• LogD (pH = 7.4): -1.07636
• Log P: 2.3652024
• Molar Refractivity: 115.9337 cm^3
• Polarizability: 41.30616 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds