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

C28H34N2O3 — CID 126022563

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

methyl (4Z)-1-cyclohexyl-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126022563) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is methyl (4Z)-1-cyclohexyl-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4Z)-1-cyclohexyl-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126022563
• Molecular Formula: C28H34N2O3
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.26
• IUPAC Name: methyl (4Z)-1-cyclohexyl-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(C2CCCCC2)C(=O)/C1=C\c1cc(C)n(-c2cc(C)ccc2C)c1C
• InChI: InChI=1S/C28H34N2O3/c1-17-12-13-18(2)25(14-17)29-19(3)15-22(20(29)4)16-24-26(28(32)33-6)21(5)30(27(24)31)23-10-8-7-9-11-23/h12-16,23H,7-11H2,1-6H3/b24-16-
• InChIKey: SZXODXUAAUBYEJ-JLPGSUDCSA-N
• XLogP: 5.72
• 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	446.59
LogP ≤ 5	5.72
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)-1-cyclohexyl-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4Z)-1-cyclohexyl-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126022563) is methyl (4Z)-1-cyclohexyl-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4Z)-1-cyclohexyl-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(C2CCCCC2)C(=O)/C1=C\c1cc(C)n(-c2cc(C)ccc2C)c1C.

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

The InChIKey is SZXODXUAAUBYEJ-JLPGSUDCSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-17-12-13-18(2)25(14-17)29-19(3)15-22(20(29)4)16-24-26(28(32)33-6)21(5)30(27(24)31)23-10-8-7-9-11-23/h12-16,23H,7-11H2,1-6H3/b24-16-.

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

methyl (4Z)-1-cyclohexyl-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 446.59 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4Z)-1-cyclohexyl-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126022563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).