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

• ChemBase ID: 188685
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: C1(=C(N(C(=O)/C/1=C\c1cc(c(cc1)O)OC)CCCOC)C)C(=O)OC
• Canonical SMILES: COCCCN1C(=C(/C(=C/c2ccc(c(c2)OC)O)/C1=O)C(=O)OC)C
• InChI: InChI=1S/C19H23NO6/c1-12-17(19(23)26-4)14(18(22)20(12)8-5-9-24-2)10-13-6-7-15(21)16(11-13)25-3/h6-7,10-11,21H,5,8-9H2,1-4H3/b14-10-
• InChIKey: ZRNDXMMGJCUUJB-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244595
• PubChem CID: 1781373

CALCULATED PROPERTIES

• Acid pKa: 9.815805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1488398
• LogD (pH = 7.4): 1.1472079
• Log P: 1.1488607
• Molar Refractivity: 98.3345 cm^3
• Polarizability: 37.116123 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds