methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

C29H30N2O4 — CID 126065360

About methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126065360) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126065360
• Molecular Formula: C29H30N2O4
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.22
• IUPAC Name: methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: CCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(C(=O)OC)=C2C)cc1
• InChI: InChI=1S/C29H30N2O4/c1-7-35-25-13-11-23(12-14-25)31-21(5)27(29(33)34-6)26(28(31)32)17-22-16-19(3)30(20(22)4)24-10-8-9-18(2)15-24/h8-17H,7H2,1-6H3/b26-17-
• InChIKey: PXGQXLVOPXUQCD-ONUIUJJFSA-N
• XLogP: 5.68
• 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	470.57
LogP ≤ 5	5.68
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-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126065360) is methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is CCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4cccc(C)c4)c3C)C(C(=O)OC)=C2C)cc1.

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

The InChIKey is PXGQXLVOPXUQCD-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-7-35-25-13-11-23(12-14-25)31-21(5)27(29(33)34-6)26(28(31)32)17-22-16-19(3)30(20(22)4)24-10-8-9-18(2)15-24/h8-17H,7H2,1-6H3/b26-17-.

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

methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126065360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).