methyl (4Z)-4-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate

C31H34N2O3 — CID 126025729

About methyl (4Z)-4-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate

methyl (4Z)-4-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate (PubChem CID 126025729) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is methyl (4Z)-4-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4Z)-4-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
• PubChem CID: 126025729
• Molecular Formula: C31H34N2O3
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.26
• IUPAC Name: methyl (4Z)-4-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)cc2C)c1C
• InChI: InChI=1S/C31H34N2O3/c1-18(2)24-10-12-26(13-11-24)33-23(7)29(31(35)36-8)27(30(33)34)17-25-16-21(5)32(22(25)6)28-14-9-19(3)15-20(28)4/h9-18H,1-8H3/b27-17-
• InChIKey: YFNXUJNLOMWSFH-PKAZHMFMSA-N
• XLogP: 6.71
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	6.71
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-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate?

The IUPAC name of methyl (4Z)-4-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate (CID 126025729) is methyl (4Z)-4-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4Z)-4-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)cc2C)c1C.

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

The InChIKey is YFNXUJNLOMWSFH-PKAZHMFMSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-18(2)24-10-12-26(13-11-24)33-23(7)29(31(35)36-8)27(30(33)34)17-25-16-21(5)32(22(25)6)28-14-9-19(3)15-20(28)4/h9-18H,1-8H3/b27-17-.

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

methyl (4Z)-4-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate has a molecular weight of 482.62 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4Z)-4-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 126025729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).