methyl (4E)-1-benzyl-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C29H30N2O4 — CID 1018218

About methyl (4E)-1-benzyl-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4E)-1-benzyl-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 1018218) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is methyl (4E)-1-benzyl-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4E)-1-benzyl-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 1018218
• Molecular Formula: C29H30N2O4
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.22
• IUPAC Name: methyl (4E)-1-benzyl-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)N(Cc4ccccc4)C(C)=C3C(=O)OC)c2C)cc1
• InChI: InChI=1S/C29H30N2O4/c1-6-35-25-14-12-24(13-15-25)31-19(2)16-23(20(31)3)17-26-27(29(33)34-5)21(4)30(28(26)32)18-22-10-8-7-9-11-22/h7-17H,6,18H2,1-5H3/b26-17+
• InChIKey: QVMXHQPRCHKVFY-YZSQISJMSA-N
• XLogP: 5.37
• TPSA: 60.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	5.37
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 (4E)-1-benzyl-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4E)-1-benzyl-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 1018218) is methyl (4E)-1-benzyl-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4E)-1-benzyl-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)N(Cc4ccccc4)C(C)=C3C(=O)OC)c2C)cc1.

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

The InChIKey is QVMXHQPRCHKVFY-YZSQISJMSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-6-35-25-14-12-24(13-15-25)31-19(2)16-23(20(31)3)17-26-27(29(33)34-5)21(4)30(28(26)32)18-22-10-8-7-9-11-22/h7-17H,6,18H2,1-5H3/b26-17+.

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

methyl (4E)-1-benzyl-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E)-1-benzyl-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 1018218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).