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

C28H27ClN2O4 — CID 126067158

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

methyl (4Z)-4-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126067158) has the molecular formula C28H27ClN2O4 and a molecular weight of 490.99 g/mol. Its IUPAC name is methyl (4Z)-4-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4Z)-4-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126067158
• Molecular Formula: C28H27ClN2O4
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.17
• IUPAC Name: methyl (4Z)-4-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1cc(C)n(-c2cc(Cl)ccc2C)c1C
• InChI: InChI=1S/C28H27ClN2O4/c1-16-7-8-21(29)15-25(16)30-17(2)13-20(18(30)3)14-24-26(28(33)35-6)19(4)31(27(24)32)22-9-11-23(34-5)12-10-22/h7-15H,1-6H3/b24-14-
• InChIKey: XSSDDFPFMJCRFP-OYKKKHCWSA-N
• XLogP: 5.94
• TPSA: 60.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	5.94
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-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4Z)-4-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126067158) is methyl (4Z)-4-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4Z)-4-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1cc(C)n(-c2cc(Cl)ccc2C)c1C.

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

The InChIKey is XSSDDFPFMJCRFP-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H27ClN2O4/c1-16-7-8-21(29)15-25(16)30-17(2)13-20(18(30)3)14-24-26(28(33)35-6)19(4)31(27(24)32)22-9-11-23(34-5)12-10-22/h7-15H,1-6H3/b24-14-.

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

methyl (4Z)-4-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 490.99 g/mol, XLogP of 5.94, 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-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126067158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).