ethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate

C15H13Cl2NO3 — CID 6922328

IUPACethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1C(=O)/C(=C\c2ccc(Cl)cc2Cl)N=C1C
InChIInChI=1S/C15H13Cl2NO3/c1-3-21-15(20)13-8(2)18-12(14(13)19)6-9-4-5-10(16)7-11(9)17/h4-7,13H,3H2,1-2H3/b12-6+
InChIKeyZZWWWOJLJBQLQW-WUXMJOGZSA-N
MW326.18 g/mol
LogP3.56
Rot. Bonds3

About ethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate

ethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate (PubChem CID 6922328) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is ethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
PubChem CID6922328
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Nameethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1C(=O)/C(=C\c2ccc(Cl)cc2Cl)N=C1C
InChIInChI=1S/C15H13Cl2NO3/c1-3-21-15(20)13-8(2)18-12(14(13)19)6-9-4-5-10(16)7-11(9)17/h4-7,13H,3H2,1-2H3/b12-6+
InChIKeyZZWWWOJLJBQLQW-WUXMJOGZSA-N
XLogP3.56
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
CID 6949744
ethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate
CID 7257947
ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate
CID 19736600
ethyl 1-[(5E)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 5350981
ethyl 2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazole-5-carboxylate
CID 169410053
ethyl 3-[3-(2,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923092
ethyl 6-chloro-2-methyl-1,1,3-trioxo-4H-1λ6,2-benzothiazine-4-carboxylate
CID 10734291
ethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5342098
ethyl 1-[(E)-5-(2,4-dichlorophenyl)-3-oxopent-4-enyl]piperidine-4-carboxylate
CID 140528510
ethyl 2-[(E)-(2,4-dichlorophenyl)methylideneamino]oxyacetate
CID 173365405
ethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
CID 78507919
methyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
CID 7477121

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate?
The IUPAC name of ethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate (CID 6922328) is ethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate is CCOC(=O)C1C(=O)/C(=C\c2ccc(Cl)cc2Cl)N=C1C.
What is the InChIKey of ethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate?
The InChIKey is ZZWWWOJLJBQLQW-WUXMJOGZSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c1-3-21-15(20)13-8(2)18-12(14(13)19)6-9-4-5-10(16)7-11(9)17/h4-7,13H,3H2,1-2H3/b12-6+.
What are the key properties of ethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate?
ethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate has a molecular weight of 326.18 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate is sourced from PubChem (CID 6922328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).