4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

• ChemBase ID: 196530
• Molecular Formular: C32H25NO7
• Molecular Mass: 535.5434
• Monoisotopic Mass: 535.16310215
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)C(c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H25NO7/c1-37-24-14-12-22(13-15-24)27-19-29(34)40-28-18-25(16-17-26(27)28)39-31(35)30(23-10-6-3-7-11-23)33-32(36)38-20-21-8-4-2-5-9-21/h2-19,30H,20H2,1H3,(H,33,36)
• InChIKey: YUNFAEOCZPDOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-2-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

Database IDs

• PubChem SID: 164252440
• PubChem CID: 3848955

CALCULATED PROPERTIES

• Acid pKa: 12.645937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.8410583
• LogD (pH = 7.4): 5.8410563
• Log P: 5.8410583
• Molar Refractivity: 156.0945 cm^3
• Polarizability: 56.99187 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds