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

C22H25NO4 — CID 126067008

IUPACmethyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)/C1=C\c1cccc(O)c1
InChIInChI=1S/C22H25NO4/c1-15-20(22(26)27-2)19(14-17-9-6-10-18(24)13-17)21(25)23(15)12-11-16-7-4-3-5-8-16/h6-7,9-10,13-14,24H,3-5,8,11-12H2,1-2H3/b19-14-
InChIKeyVLDQCLNVFHJIBH-RGEXLXHISA-N
MW367.45 g/mol
LogP3.96
Rot. Bonds5

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

methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126067008) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID126067008
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namemethyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)/C1=C\c1cccc(O)c1
InChIInChI=1S/C22H25NO4/c1-15-20(22(26)27-2)19(14-17-9-6-10-18(24)13-17)21(25)23(15)12-11-16-7-4-3-5-8-16/h6-7,9-10,13-14,24H,3-5,8,11-12H2,1-2H3/b19-14-
InChIKeyVLDQCLNVFHJIBH-RGEXLXHISA-N
XLogP3.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4E)-4-[(3-bromophenyl)methylidene]-1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 17255925
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2175666
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126066014
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-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126068347
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 1262163
methyl 1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3849848
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)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 21373228
methyl 4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 1109421
methyl (4Z)-1-butyl-4-[(3-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126208151
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21373262

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126067008) is methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)/C1=C\c1cccc(O)c1.
What is the InChIKey of methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is VLDQCLNVFHJIBH-RGEXLXHISA-N. The full InChI is InChI=1S/C22H25NO4/c1-15-20(22(26)27-2)19(14-17-9-6-10-18(24)13-17)21(25)23(15)12-11-16-7-4-3-5-8-16/h6-7,9-10,13-14,24H,3-5,8,11-12H2,1-2H3/b19-14-.
What are the key properties of methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-[2-(cyclohexen-1-yl)ethyl]-4-[(3-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126067008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).