methyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate

C28H27ClN2O3 — CID 4561659

IUPACmethyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=Cc2cc(C)n(-c3ccc(C)cc3C)c2C)C1=O
InChIInChI=1S/C28H27ClN2O3/c1-16-7-12-24(17(2)13-16)30-18(3)14-21(19(30)4)15-25-27(32)26(28(33)34-6)20(5)31(25)23-10-8-22(29)9-11-23/h7-15H,1-6H3
InChIKeyBOUIDUIIESQPKO-UHFFFAOYSA-N
MW474.99 g/mol
LogP6.24
Rot. Bonds4

About methyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate

methyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate (PubChem CID 4561659) has the molecular formula C28H27ClN2O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate
PubChem CID4561659
Molecular FormulaC28H27ClN2O3
Molecular Weight474.99 g/mol
Exact Mass474.17
IUPAC Namemethyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=Cc2cc(C)n(-c3ccc(C)cc3C)c2C)C1=O
InChIInChI=1S/C28H27ClN2O3/c1-16-7-12-24(17(2)13-16)30-18(3)14-21(19(30)4)15-25-27(32)26(28(33)34-6)20(5)31(25)23-10-8-22(29)9-11-23/h7-15H,1-6H3
InChIKeyBOUIDUIIESQPKO-UHFFFAOYSA-N
XLogP6.24
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 56.24
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'}

Analyze methyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (5Z)-5-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate
CID 126010307
methyl (4Z)-4-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
CID 126025729
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 (4Z)-1-(4-chlorophenyl)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024438
methyl (4Z)-4-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126067158
methyl 5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135467378
methyl 1-(4-chlorophenyl)-2-methyl-5-[(3-methylthiophen-2-yl)methylidene]-4-oxopyrrole-3-carboxylate
CID 2898202
methyl (4Z)-4-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126066481
methyl (4Z)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 126016934
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 (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 126065879
methyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-3-methylbenzoate
CID 124533053

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate (CID 4561659) is methyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=Cc2cc(C)n(-c3ccc(C)cc3C)c2C)C1=O.
What is the InChIKey of methyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate?
The InChIKey is BOUIDUIIESQPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O3/c1-16-7-12-24(17(2)13-16)30-18(3)14-21(19(30)4)15-25-27(32)26(28(33)34-6)20(5)31(25)23-10-8-22(29)9-11-23/h7-15H,1-6H3.
What are the key properties of methyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate?
methyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate has a molecular weight of 474.99 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate is sourced from PubChem (CID 4561659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).