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

C30H31FN2O5 — CID 126071651

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

methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126071651) has the molecular formula C30H31FN2O5 and a molecular weight of 518.59 g/mol. Its IUPAC name is methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2-fluorophenyl)-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-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126071651
• Molecular Formula: C30H31FN2O5
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.22
• IUPAC Name: methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2-fluorophenyl)-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(-c2ccccc2F)c1C
• InChI: InChI=1S/C30H31FN2O5/c1-18-15-22(19(2)33(18)25-10-8-7-9-24(25)31)17-23-28(30(35)38-6)20(3)32(29(23)34)14-13-21-11-12-26(36-4)27(16-21)37-5/h7-12,15-17H,13-14H2,1-6H3/b23-17-
• InChIKey: FMWYOEJAVCRZFH-QJOMJCCJSA-N
• XLogP: 5.17
• TPSA: 70.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	5.17
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-fluorophenyl)-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-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126071651) is methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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(-c2ccccc2F)c1C.

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

The InChIKey is FMWYOEJAVCRZFH-QJOMJCCJSA-N. The full InChI is InChI=1S/C30H31FN2O5/c1-18-15-22(19(2)33(18)25-10-8-7-9-24(25)31)17-23-28(30(35)38-6)20(3)32(29(23)34)14-13-21-11-12-26(36-4)27(16-21)37-5/h7-12,15-17H,13-14H2,1-6H3/b23-17-.

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

methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 5.17, 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-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126071651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).