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

C28H31FN2O3 — CID 3473334

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

methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 3473334) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 3473334
• Molecular Formula: C28H31FN2O3
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.23
• IUPAC Name: methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)C1=Cc1cc(C)n(-c2ccccc2F)c1C
• InChI: InChI=1S/C28H31FN2O3/c1-18-16-22(19(2)31(18)25-13-9-8-12-24(25)29)17-23-26(28(33)34-4)20(3)30(27(23)32)15-14-21-10-6-5-7-11-21/h8-10,12-13,16-17H,5-7,11,14-15H2,1-4H3
• InChIKey: CUUFMKCAWYZLHT-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	5.80
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 3473334) is methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)C1=Cc1cc(C)n(-c2ccccc2F)c1C.

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

The InChIKey is CUUFMKCAWYZLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O3/c1-18-16-22(19(2)31(18)25-13-9-8-12-24(25)29)17-23-26(28(33)34-4)20(3)30(27(23)32)15-14-21-10-6-5-7-11-21/h8-10,12-13,16-17H,5-7,11,14-15H2,1-4H3.

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

methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 462.57 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 3473334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).