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

C30H32N2O5 — CID 6117212

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

ethyl (4Z)-1-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 6117212) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is ethyl (4Z)-1-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4Z)-1-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 6117212
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: ethyl (4Z)-1-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(OC)cc2)c1C
• InChI: InChI=1S/C30H32N2O5/c1-7-36-26-15-11-24(12-16-26)32-21(5)28(30(34)37-8-2)27(29(32)33)18-22-17-19(3)31(20(22)4)23-9-13-25(35-6)14-10-23/h9-18H,7-8H2,1-6H3/b27-18-
• InChIKey: RKYXBJHUWCWFGN-IMRQLAEWSA-N
• XLogP: 5.77
• TPSA: 70.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 ethyl (4Z)-1-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of ethyl (4Z)-1-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 6117212) is ethyl (4Z)-1-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for ethyl (4Z)-1-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(OC)cc2)c1C.

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

The InChIKey is RKYXBJHUWCWFGN-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-7-36-26-15-11-24(12-16-26)32-21(5)28(30(34)37-8-2)27(29(32)33)18-22-17-19(3)31(20(22)4)23-9-13-25(35-6)14-10-23/h9-18H,7-8H2,1-6H3/b27-18-.

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

ethyl (4Z)-1-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4Z)-1-(4-ethoxyphenyl)-4-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 6117212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).