methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate

C27H25FN2O3 — CID 126065879

About methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate

methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate (PubChem CID 126065879) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
• PubChem CID: 126065879
• Molecular Formula: C27H25FN2O3
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.18
• IUPAC Name: methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C
• InChI: InChI=1S/C27H25FN2O3/c1-16-6-10-23(11-7-16)30-19(4)25(27(32)33-5)24(26(30)31)15-20-14-17(2)29(18(20)3)22-12-8-21(28)9-13-22/h6-15H,1-5H3/b24-15-
• InChIKey: ROYJDDLTDCHCEG-IWIPYMOSSA-N
• XLogP: 5.42
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate (CID 126065879) is methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate.

What is the SMILES notation for methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate?

The canonical SMILES for methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C.

What is the InChIKey of methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate?

The InChIKey is ROYJDDLTDCHCEG-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-16-6-10-23(11-7-16)30-19(4)25(27(32)33-5)24(26(30)31)15-20-14-17(2)29(18(20)3)22-12-8-21(28)9-13-22/h6-15H,1-5H3/b24-15-.

What are the key properties of methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate?

methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126065879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).