ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate

C19H20ClNO3 — CID 2311444

IUPACethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1cc(C)n(-c2ccccc2Cl)c1C)C(C)=O
InChIInChI=1S/C19H20ClNO3/c1-5-24-19(23)16(14(4)22)11-15-10-12(2)21(13(15)3)18-9-7-6-8-17(18)20/h6-11H,5H2,1-4H3/b16-11+
InChIKeyZRNXVHKBJYWRSK-LFIBNONCSA-N
MW345.83 g/mol
LogP4.28
Rot. Bonds5

About ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate

ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate (PubChem CID 2311444) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate
PubChem CID2311444
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Nameethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate
SMILESCCOC(=O)/C(=C/c1cc(C)n(-c2ccccc2Cl)c1C)C(C)=O
InChIInChI=1S/C19H20ClNO3/c1-5-24-19(23)16(14(4)22)11-15-10-12(2)21(13(15)3)18-9-7-6-8-17(18)20/h6-11H,5H2,1-4H3/b16-11+
InChIKeyZRNXVHKBJYWRSK-LFIBNONCSA-N
XLogP4.28
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 882440
ethyl 2-[(5E)-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641894
prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate
CID 70607922
ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate
CID 88795907
ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate
CID 70607821
ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 50872524
ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
CID 124860982
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 4833048
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060162
ethyl 2-(2,1,3-benzoxadiazol-4-ylmethylidene)-3-oxobutanoate
CID 154127771
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 30823925
N-benzyl-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836564

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate?
The IUPAC name of ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate (CID 2311444) is ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate.
What is the SMILES notation for ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate?
The canonical SMILES for ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate is CCOC(=O)/C(=C/c1cc(C)n(-c2ccccc2Cl)c1C)C(C)=O.
What is the InChIKey of ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate?
The InChIKey is ZRNXVHKBJYWRSK-LFIBNONCSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-5-24-19(23)16(14(4)22)11-15-10-12(2)21(13(15)3)18-9-7-6-8-17(18)20/h6-11H,5H2,1-4H3/b16-11+.
What are the key properties of ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate?
ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate has a molecular weight of 345.83 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate is sourced from PubChem (CID 2311444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).