methyl (4Z)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

C29H30N2O4 — CID 126021694

About methyl (4Z)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126021694) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is methyl (4Z)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4Z)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126021694
• Molecular Formula: C29H30N2O4
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.22
• IUPAC Name: methyl (4Z)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1cc(C)n(-c2c(C)cccc2C)c1C
• InChI: InChI=1S/C29H30N2O4/c1-17-10-8-11-18(2)27(17)30-19(3)14-22(20(30)4)15-25-26(29(33)35-7)21(5)31(28(25)32)23-12-9-13-24(16-23)34-6/h8-16H,1-7H3/b25-15-
• InChIKey: AMLFFKHGFJLPBZ-MYYYXRDXSA-N
• XLogP: 5.60
• 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	470.57
LogP ≤ 5	5.60
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-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4Z)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126021694) is methyl (4Z)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

What is the SMILES notation for methyl (4Z)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The canonical SMILES for methyl (4Z)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1cc(C)n(-c2c(C)cccc2C)c1C.

What is the InChIKey of methyl (4Z)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The InChIKey is AMLFFKHGFJLPBZ-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-17-10-8-11-18(2)27(17)30-19(3)14-22(20(30)4)15-25-26(29(33)35-7)21(5)31(28(25)32)23-12-9-13-24(16-23)34-6/h8-16H,1-7H3/b25-15-.

What are the key properties of methyl (4Z)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

methyl (4Z)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 5.60, 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-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126021694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).