methyl (4Z)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate

• ChemBase ID: 189074
• Molecular Formular: C23H23NO4
• Molecular Mass: 377.43302
• Monoisotopic Mass: 377.16270822
• SMILES: C1(=C(N(C(=O)/C/1=C\c1cc(OC)ccc1)CCc1ccccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)N(C(=O)/C/1=C\c1cccc(c1)OC)CCc1ccccc1
• InChI: InChI=1S/C23H23NO4/c1-16-21(23(26)28-3)20(15-18-10-7-11-19(14-18)27-2)22(25)24(16)13-12-17-8-5-4-6-9-17/h4-11,14-15H,12-13H2,1-3H3/b20-15-
• InChIKey: RPMNYSYZCTVEFJ-HKWRFOASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4Z)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: methyl (4Z)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate

Database IDs

• PubChem SID: 164244984
• PubChem CID: 1789216

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.4525762
• LogD (pH = 7.4): 3.4525762
• Log P: 3.4525762
• Molar Refractivity: 109.8123 cm^3
• Polarizability: 41.687855 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds