2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate

C14H11ClFNO3 — CID 142085056

IUPAC2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C/c1ccc(F)cc1Cl)C(=O)OCCC#N
InChIInChI=1S/C14H11ClFNO3/c1-9(18)12(14(19)20-6-2-5-17)7-10-3-4-11(16)8-13(10)15/h3-4,7-8H,2,6H2,1H3/b12-7-
InChIKeyBMFAZVUAHNXJAO-GHXNOFRVSA-N
MW295.70 g/mol
LogP2.91
Rot. Bonds5

About 2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate

2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate (PubChem CID 142085056) has the molecular formula C14H11ClFNO3 and a molecular weight of 295.70 g/mol. Its IUPAC name is 2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Name2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate
PubChem CID142085056
Molecular FormulaC14H11ClFNO3
Molecular Weight295.70 g/mol
Exact Mass295.04
IUPAC Name2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C/c1ccc(F)cc1Cl)C(=O)OCCC#N
InChIInChI=1S/C14H11ClFNO3/c1-9(18)12(14(19)20-6-2-5-17)7-10-3-4-11(16)8-13(10)15/h3-4,7-8H,2,6H2,1H3/b12-7-
InChIKeyBMFAZVUAHNXJAO-GHXNOFRVSA-N
XLogP2.91
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-cyanoethyl (2Z)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;2-cyanoethyl (2E)-2-[(4-cyano-2-methoxyphenyl)methylidene]-3-oxobutanoate;methane
CID 162224937
2-cyanoethyl (2Z)-2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate
CID 86642027
prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate
CID 70607922
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8764105
2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate
CID 52643206
ethyl (2Z)-2-[(3-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388615
1-(2-chloro-4-fluorophenyl)hex-4-yn-1-one
CID 104803171
2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate
CID 70532563
ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate
CID 10083633
ethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate
CID 104503469
2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate
CID 70070367
1-(2-chloro-4-fluorophenyl)propan-1-one
CID 19009630

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of 2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate (CID 142085056) is 2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for 2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for 2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate is CC(=O)/C(=C/c1ccc(F)cc1Cl)C(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate?
The InChIKey is BMFAZVUAHNXJAO-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H11ClFNO3/c1-9(18)12(14(19)20-6-2-5-17)7-10-3-4-11(16)8-13(10)15/h3-4,7-8H,2,6H2,1H3/b12-7-.
What are the key properties of 2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate?
2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate has a molecular weight of 295.70 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 142085056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).