ethyl (4Z)-1-(4-bromophenyl)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C29H29BrN2O3 — CID 126021519

About ethyl (4Z)-1-(4-bromophenyl)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

ethyl (4Z)-1-(4-bromophenyl)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126021519) has the molecular formula C29H29BrN2O3 and a molecular weight of 533.47 g/mol. Its IUPAC name is ethyl (4Z)-1-(4-bromophenyl)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4Z)-1-(4-bromophenyl)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• PubChem CID: 126021519
• Molecular Formula: C29H29BrN2O3
• Molecular Weight: 533.47 g/mol
• Exact Mass: 532.14
• IUPAC Name: ethyl (4Z)-1-(4-bromophenyl)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cc(C)n(-c2c(C)cccc2C)c1C
• InChI: InChI=1S/C29H29BrN2O3/c1-7-35-29(34)26-21(6)32(24-13-11-23(30)12-14-24)28(33)25(26)16-22-15-19(4)31(20(22)5)27-17(2)9-8-10-18(27)3/h8-16H,7H2,1-6H3/b25-16-
• InChIKey: QJFTXDHVXORNKC-XYGWBWBKSA-N
• XLogP: 6.74
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-bromophenyl)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?

The IUPAC name of ethyl (4Z)-1-(4-bromophenyl)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126021519) is ethyl (4Z)-1-(4-bromophenyl)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

What is the SMILES notation for ethyl (4Z)-1-(4-bromophenyl)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?

The canonical SMILES for ethyl (4Z)-1-(4-bromophenyl)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cc(C)n(-c2c(C)cccc2C)c1C.

What is the InChIKey of ethyl (4Z)-1-(4-bromophenyl)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?

The InChIKey is QJFTXDHVXORNKC-XYGWBWBKSA-N. The full InChI is InChI=1S/C29H29BrN2O3/c1-7-35-29(34)26-21(6)32(24-13-11-23(30)12-14-24)28(33)25(26)16-22-15-19(4)31(20(22)5)27-17(2)9-8-10-18(27)3/h8-16H,7H2,1-6H3/b25-16-.

What are the key properties of ethyl (4Z)-1-(4-bromophenyl)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?

ethyl (4Z)-1-(4-bromophenyl)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 533.47 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4Z)-1-(4-bromophenyl)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126021519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).