methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C31H30N2O7 — CID 126065952

About methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126065952) has the molecular formula C31H30N2O7 and a molecular weight of 542.59 g/mol. Its IUPAC name is methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126065952
• Molecular Formula: C31H30N2O7
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.21
• IUPAC Name: methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: CCOC(=O)c1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccccc4C(=O)OC)c3C)C(C(=O)OC)=C2C)cc1
• InChI: InChI=1S/C31H30N2O7/c1-7-40-29(35)21-12-14-23(15-13-21)33-20(4)27(31(37)39-6)25(28(33)34)17-22-16-18(2)32(19(22)3)26-11-9-8-10-24(26)30(36)38-5/h8-17H,7H2,1-6H3/b25-17-
• InChIKey: SDOIOKXHYCFCKN-UQQQWYQISA-N
• XLogP: 4.93
• TPSA: 104.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126065952) is methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)c1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccccc4C(=O)OC)c3C)C(C(=O)OC)=C2C)cc1.

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

The InChIKey is SDOIOKXHYCFCKN-UQQQWYQISA-N. The full InChI is InChI=1S/C31H30N2O7/c1-7-40-29(35)21-12-14-23(15-13-21)33-20(4)27(31(37)39-6)25(28(33)34)17-22-16-18(2)32(19(22)3)26-11-9-8-10-24(26)30(36)38-5/h8-17H,7H2,1-6H3/b25-17-.

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

methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 542.59 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126065952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).