methyl 4-{[(4E)-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-1-yl]amino}benzoate

• ChemBase ID: 182911
• Molecular Formular: C26H25NO4
• Molecular Mass: 415.481
• Monoisotopic Mass: 415.17835829
• SMILES: C(Nc1ccc(C(=O)OC)cc1)(CC(=O)/C=C/c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)CC(c1ccccc1)Nc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C26H25NO4/c1-30-24-16-9-19(10-17-24)8-15-23(28)18-25(20-6-4-3-5-7-20)27-22-13-11-21(12-14-22)26(29)31-2/h3-17,25,27H,18H2,1-2H3/b15-8+
• InChIKey: DSDHERLPEKTIQD-OVCLIPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(4E)-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-1-yl]amino}benzoate
• IUPAC Traditional name: methyl 4-{[(4E)-5-(4-methoxyphenyl)-3-oxo-1-phenylpent-4-en-1-yl]amino}benzoate

Database IDs

• PubChem SID: 164238821
• PubChem CID: 5937531

CALCULATED PROPERTIES

• Acid pKa: 17.305803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.479977
• LogD (pH = 7.4): 5.4801216
• Log P: 5.4801235
• Molar Refractivity: 123.7744 cm^3
• Polarizability: 46.70774 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds