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

C32H36N2O5 — CID 126024560

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

methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126024560) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126024560
• Molecular Formula: C32H36N2O5
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.26
• IUPAC Name: methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cc(C)n(-c2cc(C)ccc2C)c1C
• InChI: InChI=1S/C32H36N2O5/c1-19-9-10-20(2)27(15-19)34-21(3)16-25(22(34)4)18-26-30(32(36)39-8)23(5)33(31(26)35)14-13-24-11-12-28(37-6)29(17-24)38-7/h9-12,15-18H,13-14H2,1-8H3/b26-18-
• InChIKey: GUWCFGRULBVTPJ-ITYLOYPMSA-N
• XLogP: 5.64
• TPSA: 70.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	5.64
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 methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126024560) is methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cc(C)n(-c2cc(C)ccc2C)c1C.

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

The InChIKey is GUWCFGRULBVTPJ-ITYLOYPMSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-19-9-10-20(2)27(15-19)34-21(3)16-25(22(34)4)18-26-30(32(36)39-8)23(5)33(31(26)35)14-13-24-11-12-28(37-6)29(17-24)38-7/h9-12,15-18H,13-14H2,1-8H3/b26-18-.

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

methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126024560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).