methyl (4E)-4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate

C25H26Cl2N2O4 — CID 1018607

About methyl (4E)-4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate

methyl (4E)-4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate (PubChem CID 1018607) has the molecular formula C25H26Cl2N2O4 and a molecular weight of 489.40 g/mol. Its IUPAC name is methyl (4E)-4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4E)-4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
• PubChem CID: 1018607
• Molecular Formula: C25H26Cl2N2O4
• Molecular Weight: 489.40 g/mol
• Exact Mass: 488.13
• IUPAC Name: methyl (4E)-4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C/c1cc(C)n(-c2ccc(Cl)cc2Cl)c1C
• InChI: InChI=1S/C25H26Cl2N2O4/c1-14-10-17(15(2)29(14)22-8-7-18(26)12-21(22)27)11-20-23(25(31)32-4)16(3)28(24(20)30)13-19-6-5-9-33-19/h7-8,10-12,19H,5-6,9,13H2,1-4H3/b20-11+/t19-/m0/s1
• InChIKey: YSQJJVGWXAHNLQ-ATASCALFSA-N
• XLogP: 5.25
• TPSA: 60.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.40
LogP ≤ 5	5.25
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 (4E)-4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate?

The IUPAC name of methyl (4E)-4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate (CID 1018607) is methyl (4E)-4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate.

What is the SMILES notation for methyl (4E)-4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate?

The canonical SMILES for methyl (4E)-4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate is COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C/c1cc(C)n(-c2ccc(Cl)cc2Cl)c1C.

What is the InChIKey of methyl (4E)-4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate?

The InChIKey is YSQJJVGWXAHNLQ-ATASCALFSA-N. The full InChI is InChI=1S/C25H26Cl2N2O4/c1-14-10-17(15(2)29(14)22-8-7-18(26)12-21(22)27)11-20-23(25(31)32-4)16(3)28(24(20)30)13-19-6-5-9-33-19/h7-8,10-12,19H,5-6,9,13H2,1-4H3/b20-11+/t19-/m0/s1.

What are the key properties of methyl (4E)-4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate?

methyl (4E)-4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate has a molecular weight of 489.40 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4E)-4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 1018607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).