methyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate

C26H29BrN2O3 — CID 999664

IUPACmethyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)/C1=C/c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C26H29BrN2O3/c1-16-14-19(17(2)28(16)22-12-10-20(27)11-13-22)15-23-24(26(31)32-4)18(3)29(25(23)30)21-8-6-5-7-9-21/h10-15,21H,5-9H2,1-4H3/b23-15+
InChIKeySTSKNICMLXXJQQ-HZHRSRAPSA-N
MW497.43 g/mol
LogP5.86
Rot. Bonds4

About methyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 999664) has the molecular formula C26H29BrN2O3 and a molecular weight of 497.43 g/mol. Its IUPAC name is methyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID999664
Molecular FormulaC26H29BrN2O3
Molecular Weight497.43 g/mol
Exact Mass496.14
IUPAC Namemethyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)/C1=C/c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C26H29BrN2O3/c1-16-14-19(17(2)28(16)22-12-10-20(27)11-13-22)15-23-24(26(31)32-4)18(3)29(25(23)30)21-8-6-5-7-9-21/h10-15,21H,5-9H2,1-4H3/b23-15+
InChIKeySTSKNICMLXXJQQ-HZHRSRAPSA-N
XLogP5.86
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

methyl (4Z)-1-cyclohexyl-4-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126022563
(5Z)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
CID 126212018
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 21373604
methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 126065879
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 5426002
methyl (4Z)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21373607
methyl (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methyl-1-(3-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 126002572
methyl 4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 4017113
methyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 2583351
methyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6263492
methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065033
methyl (4Z)-1-(2-chlorophenyl)-4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126063137

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate (CID 999664) is methyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(C2CCCCC2)C(=O)/C1=C/c1cc(C)n(-c2ccc(Br)cc2)c1C.
What is the InChIKey of methyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is STSKNICMLXXJQQ-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H29BrN2O3/c1-16-14-19(17(2)28(16)22-12-10-20(27)11-13-22)15-23-24(26(31)32-4)18(3)29(25(23)30)21-8-6-5-7-9-21/h10-15,21H,5-9H2,1-4H3/b23-15+.
What are the key properties of methyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 497.43 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-cyclohexyl-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 999664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).