methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate

C28H25F3N2O3 — CID 126066930

About methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate

methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate (PubChem CID 126066930) has the molecular formula C28H25F3N2O3 and a molecular weight of 494.51 g/mol. Its IUPAC name is methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
• PubChem CID: 126066930
• Molecular Formula: C28H25F3N2O3
• Molecular Weight: 494.51 g/mol
• Exact Mass: 494.18
• IUPAC Name: methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1cc(C)n(-c2cccc(C)c2)c1C
• InChI: InChI=1S/C28H25F3N2O3/c1-16-8-6-10-22(12-16)32-17(2)13-20(18(32)3)14-24-25(27(35)36-5)19(4)33(26(24)34)23-11-7-9-21(15-23)28(29,30)31/h6-15H,1-5H3/b24-14-
• InChIKey: XCVOTZBXMAERLO-OYKKKHCWSA-N
• XLogP: 6.30
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.51
LogP ≤ 5	6.30
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-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?

The IUPAC name of methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate (CID 126066930) is methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate.

What is the SMILES notation for methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?

The canonical SMILES for methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1cc(C)n(-c2cccc(C)c2)c1C.

What is the InChIKey of methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?

The InChIKey is XCVOTZBXMAERLO-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H25F3N2O3/c1-16-8-6-10-22(12-16)32-17(2)13-20(18(32)3)14-24-25(27(35)36-5)19(4)33(26(24)34)23-11-7-9-21(15-23)28(29,30)31/h6-15H,1-5H3/b24-14-.

What are the key properties of methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?

methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate has a molecular weight of 494.51 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate is sourced from PubChem (CID 126066930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).