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

C29H29ClN2O4 — CID 126058783

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

ethyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126058783) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is ethyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126058783
• Molecular Formula: C29H29ClN2O4
• Molecular Weight: 505.01 g/mol
• Exact Mass: 504.18
• IUPAC Name: ethyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)c(Cl)c2)c1C
• InChI: InChI=1S/C29H29ClN2O4/c1-7-36-29(34)27-20(5)32(22-10-12-24(35-6)13-11-22)28(33)25(27)15-21-14-18(3)31(19(21)4)23-9-8-17(2)26(30)16-23/h8-16H,7H2,1-6H3/b25-15-
• InChIKey: DDCGDCBNILCRFP-MYYYXRDXSA-N
• XLogP: 6.33
• TPSA: 60.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.01
LogP ≤ 5	6.33
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 ethyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of ethyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126058783) is ethyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

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

The canonical SMILES for ethyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1cc(C)n(-c2ccc(C)c(Cl)c2)c1C.

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

The InChIKey is DDCGDCBNILCRFP-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-7-36-29(34)27-20(5)32(22-10-12-24(35-6)13-11-22)28(33)25(27)15-21-14-18(3)31(19(21)4)23-9-8-17(2)26(30)16-23/h8-16H,7H2,1-6H3/b25-15-.

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

ethyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 505.01 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4Z)-4-[[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126058783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).