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

C27H25FN2O4 — CID 126065033

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

methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126065033) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126065033
• Molecular Formula: C27H25FN2O4
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.18
• IUPAC Name: methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1cc(C)n(-c2ccc(F)cc2)c1C
• InChI: InChI=1S/C27H25FN2O4/c1-16-13-19(17(2)29(16)21-11-9-20(28)10-12-21)14-24-25(27(32)34-5)18(3)30(26(24)31)22-7-6-8-23(15-22)33-4/h6-15H,1-5H3/b24-14-
• InChIKey: UKMFOPPDGZPVQS-OYKKKHCWSA-N
• XLogP: 5.12
• TPSA: 60.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126065033) is methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cccc(OC)c2)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]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The InChIKey is UKMFOPPDGZPVQS-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H25FN2O4/c1-16-13-19(17(2)29(16)21-11-9-20(28)10-12-21)14-24-25(27(32)34-5)18(3)30(26(24)31)22-7-6-8-23(15-22)33-4/h6-15H,1-5H3/b24-14-.

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

methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126065033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).