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

C28H27ClN2O4 — CID 3502996

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

methyl 4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 3502996) has the molecular formula C28H27ClN2O4 and a molecular weight of 490.99 g/mol. Its IUPAC name is methyl 4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 3502996
• Molecular Formula: C28H27ClN2O4
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.17
• IUPAC Name: methyl 4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)C1=Cc1cc(C)n(-c2cccc(Cl)c2)c1C
• InChI: InChI=1S/C28H27ClN2O4/c1-17-13-21(18(2)31(17)23-8-6-7-22(29)15-23)14-25-26(28(33)35-5)19(3)30(27(25)32)16-20-9-11-24(34-4)12-10-20/h6-15H,16H2,1-5H3
• InChIKey: XQXANIWFLRYFBJ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 60.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	5.63
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 4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl 4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate (CID 3502996) is methyl 4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl 4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)C1=Cc1cc(C)n(-c2cccc(Cl)c2)c1C.

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

The InChIKey is XQXANIWFLRYFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O4/c1-17-13-21(18(2)31(17)23-8-6-7-22(29)15-23)14-25-26(28(33)35-5)19(3)30(27(25)32)16-20-9-11-24(34-4)12-10-20/h6-15H,16H2,1-5H3.

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

methyl 4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 490.99 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 3502996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).