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

C15H14ClNO3 — CID 885248

IUPACmethyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO3/c1-9-13(15(19)20-3)12(14(18)17(9)2)8-10-4-6-11(16)7-5-10/h4-8H,1-3H3
InChIKeyCZMRBJJZPGRFKF-UHFFFAOYSA-N
MW291.73 g/mol
LogP2.64
Rot. Bonds2

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

methyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate (PubChem CID 885248) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is methyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
PubChem CID885248
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Namemethyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO3/c1-9-13(15(19)20-3)12(14(18)17(9)2)8-10-4-6-11(16)7-5-10/h4-8H,1-3H3
InChIKeyCZMRBJJZPGRFKF-UHFFFAOYSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 6002099
methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 98088195
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 5426002
methyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126022883
methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 126008556
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94847053
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126390223
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024864
methyl (4E)-4-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 999715
methyl (4E)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 92861116
methyl 4-(furan-2-ylmethylidene)-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 715798
methyl 4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 2876067

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate (CID 885248) is methyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(C)C(=O)C1=Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
The InChIKey is CZMRBJJZPGRFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-9-13(15(19)20-3)12(14(18)17(9)2)8-10-4-6-11(16)7-5-10/h4-8H,1-3H3.
What are the key properties of methyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate?
methyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate has a molecular weight of 291.73 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chlorophenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 885248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).