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

C24H27NO5 — CID 3566231

IUPACmethyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)C1=Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H27NO5/c1-16-21(24(28)30-3)20(15-18-9-11-19(12-10-18)23(27)29-2)22(26)25(16)14-13-17-7-5-4-6-8-17/h7,9-12,15H,4-6,8,13-14H2,1-3H3
InChIKeyPEOXJHHFAUESGQ-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.04
Rot. Bonds6

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

methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 3566231) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID3566231
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Namemethyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)C1=Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H27NO5/c1-16-21(24(28)30-3)20(15-18-9-11-19(12-10-18)23(27)29-2)22(26)25(16)14-13-17-7-5-4-6-8-17/h7,9-12,15H,4-6,8,13-14H2,1-3H3
InChIKeyPEOXJHHFAUESGQ-UHFFFAOYSA-N
XLogP4.04
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126068347
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)-1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2175666
methyl (4Z)-1-ethyl-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21229423
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 (4Z)-4-[(4-ethylphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126059904
methyl (4Z)-4-[(4-tert-butylphenyl)methylidene]-2-methyl-5-oxo-1-propylpyrrole-3-carboxylate
CID 5427165
methyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1284930

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 3566231) is methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)C1=Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is PEOXJHHFAUESGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-16-21(24(28)30-3)20(15-18-9-11-19(12-10-18)23(27)29-2)22(26)25(16)14-13-17-7-5-4-6-8-17/h7,9-12,15H,4-6,8,13-14H2,1-3H3.
What are the key properties of methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 3566231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).