methyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate

C26H22Cl2N2O3 — CID 126010307

IUPACmethyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2cc(C)n(-c3cc(Cl)cc(Cl)c3)c2C)C1=O
InChIInChI=1S/C26H22Cl2N2O3/c1-15-10-18(16(2)29(15)22-13-19(27)12-20(28)14-22)11-23-25(31)24(26(32)33-4)17(3)30(23)21-8-6-5-7-9-21/h5-14H,1-4H3/b23-11-
InChIKeyUHZVIWPRIUPCTA-KSEXSDGBSA-N
MW481.38 g/mol
LogP6.28
Rot. Bonds4

About methyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate

methyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate (PubChem CID 126010307) has the molecular formula C26H22Cl2N2O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is methyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate
PubChem CID126010307
Molecular FormulaC26H22Cl2N2O3
Molecular Weight481.38 g/mol
Exact Mass480.10
IUPAC Namemethyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2cc(C)n(-c3cc(Cl)cc(Cl)c3)c2C)C1=O
InChIInChI=1S/C26H22Cl2N2O3/c1-15-10-18(16(2)29(15)22-13-19(27)12-20(28)14-22)11-23-25(31)24(26(32)33-4)17(3)30(23)21-8-6-5-7-9-21/h5-14H,1-4H3/b23-11-
InChIKeyUHZVIWPRIUPCTA-KSEXSDGBSA-N
XLogP6.28
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (5Z)-1-(4-bromophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate
CID 126006683
methyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate
CID 4561659
methyl (4Z)-4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126058429
methyl 5-[(4-methoxyphenyl)methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate
CID 877194
methyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 21159278
methyl (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methyl-1-(3-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 126002572
methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126027785
methyl (4Z)-1-(4-chlorophenyl)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024438
methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4033799
methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate
CID 126024025
methyl (4Z)-1-(2-chlorophenyl)-4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126063137
methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 3727266

Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate?
The IUPAC name of methyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate (CID 126010307) is methyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for methyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2cc(C)n(-c3cc(Cl)cc(Cl)c3)c2C)C1=O.
What is the InChIKey of methyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate?
The InChIKey is UHZVIWPRIUPCTA-KSEXSDGBSA-N. The full InChI is InChI=1S/C26H22Cl2N2O3/c1-15-10-18(16(2)29(15)22-13-19(27)12-20(28)14-22)11-23-25(31)24(26(32)33-4)17(3)30(23)21-8-6-5-7-9-21/h5-14H,1-4H3/b23-11-.
What are the key properties of methyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate?
methyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate has a molecular weight of 481.38 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 126010307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).