methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C24H29NO3 — CID 126068347

IUPACmethyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCc1ccc(/C=C2\C(=O)N(CCC3=CCCCC3)C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C24H29NO3/c1-4-18-10-12-20(13-11-18)16-21-22(24(27)28-3)17(2)25(23(21)26)15-14-19-8-6-5-7-9-19/h8,10-13,16H,4-7,9,14-15H2,1-3H3/b21-16-
InChIKeyKQXUGRSCJYJXEV-PGMHBOJBSA-N
MW379.50 g/mol
LogP4.81
Rot. Bonds6

About methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126068347) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID126068347
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Namemethyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCc1ccc(/C=C2\C(=O)N(CCC3=CCCCC3)C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C24H29NO3/c1-4-18-10-12-20(13-11-18)16-21-22(24(27)28-3)17(2)25(23(21)26)15-14-19-8-6-5-7-9-19/h8,10-13,16H,4-7,9,14-15H2,1-3H3/b21-16-
InChIKeyKQXUGRSCJYJXEV-PGMHBOJBSA-N
XLogP4.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3566231
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126066014
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126067008
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 1262163
methyl (4E)-4-[(3-bromophenyl)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 17255925
methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3849848
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126059904
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2175666
methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3473334
methyl (4E)-4-[(4-ethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2176737
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 1245282
methyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate
CID 5427165

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126068347) is methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCc1ccc(/C=C2\C(=O)N(CCC3=CCCCC3)C(C)=C2C(=O)OC)cc1.
What is the InChIKey of methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is KQXUGRSCJYJXEV-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H29NO3/c1-4-18-10-12-20(13-11-18)16-21-22(24(27)28-3)17(2)25(23(21)26)15-14-19-8-6-5-7-9-19/h8,10-13,16H,4-7,9,14-15H2,1-3H3/b21-16-.
What are the key properties of methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 379.50 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126068347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).