methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate

C24H28N2O4 — CID 126068168

IUPACmethyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOCCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3C)c2C)C(C(=O)OC)=C1C
InChIInChI=1S/C24H28N2O4/c1-15-9-7-8-10-21(15)26-16(2)13-19(17(26)3)14-20-22(24(28)30-6)18(4)25(23(20)27)11-12-29-5/h7-10,13-14H,11-12H2,1-6H3/b20-14-
InChIKeyHZEMSFGCHUYHJC-ZHZULCJRSA-N
MW408.50 g/mol
LogP3.72
Rot. Bonds6

About methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126068168) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID126068168
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namemethyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOCCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3C)c2C)C(C(=O)OC)=C1C
InChIInChI=1S/C24H28N2O4/c1-15-9-7-8-10-21(15)26-16(2)13-19(17(26)3)14-20-22(24(28)30-6)18(4)25(23(20)27)11-12-29-5/h7-10,13-14H,11-12H2,1-6H3/b20-14-
InChIKeyHZEMSFGCHUYHJC-ZHZULCJRSA-N
XLogP3.72
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 4643028
ethyl (4Z)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065840
methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate
CID 126061374
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126063648
methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6147061
methyl (4Z)-1-ethyl-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6183755
methyl 4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4297382
methyl 4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3559998
(5Z)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-3-phenyl-1,3-diazinane-2,4,6-trione
CID 126025920
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126071651
methyl (4Z)-1-benzyl-4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126017845
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

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126068168) is methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate is COCCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3C)c2C)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is HZEMSFGCHUYHJC-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-15-9-7-8-10-21(15)26-16(2)13-19(17(26)3)14-20-22(24(28)30-6)18(4)25(23(20)27)11-12-29-5/h7-10,13-14H,11-12H2,1-6H3/b20-14-.
What are the key properties of methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126068168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).