ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate

C14H13ClO4 — CID 13295304

IUPACethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C(=C/C(=O)c1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C14H13ClO4/c1-3-19-14(18)12(9(2)16)8-13(17)10-4-6-11(15)7-5-10/h4-8H,3H2,1-2H3/b12-8+
InChIKeyYSRBJYKQWRSSIR-XYOKQWHBSA-N
MW280.71 g/mol
LogP2.60
Rot. Bonds5

About ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate

ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate (PubChem CID 13295304) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate
PubChem CID13295304
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Nameethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C(=C/C(=O)c1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C14H13ClO4/c1-3-19-14(18)12(9(2)16)8-13(17)10-4-6-11(15)7-5-10/h4-8H,3H2,1-2H3/b12-8+
InChIKeyYSRBJYKQWRSSIR-XYOKQWHBSA-N
XLogP2.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.60
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one
CID 100936418
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
1-(4-chlorophenyl)-3-methylbut-2-en-1-one
CID 15164203
ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate
CID 54111479
diethyl 2-[(4-chlorophenyl)methylidene]butanedioate
CID 85409409
ethyl 4-(3-methylbut-2-enoyl)benzoate
CID 91373668
ethyl 3-[[(E)-4-(4-chlorophenyl)-4-oxobut-2-en-2-yl]amino]benzoate
CID 39346920
ethyl 2-[(4-chlorophenyl)methylidene]butanoate
CID 67451347
ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate
CID 10083032
1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one
CID 799424
ethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 781815
(Z)-2-(4-chlorophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 141256904

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate (CID 13295304) is ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate is CCOC(=O)/C(=C/C(=O)c1ccc(Cl)cc1)C(C)=O.
What is the InChIKey of ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate?
The InChIKey is YSRBJYKQWRSSIR-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H13ClO4/c1-3-19-14(18)12(9(2)16)8-13(17)10-4-6-11(15)7-5-10/h4-8H,3H2,1-2H3/b12-8+.
What are the key properties of ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate?
ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate has a molecular weight of 280.71 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyl-4-(4-chlorophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 13295304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).