ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate

C12H11ClO4 — CID 12506773

IUPACethyl 3-chloro-2,4-dioxo-4-phenylbutanoate
SMILESCCOC(=O)C(=O)C(Cl)C(=O)c1ccccc1
InChIInChI=1S/C12H11ClO4/c1-2-17-12(16)11(15)9(13)10(14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyPWTMPLXFQSPDOG-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.61
Rot. Bonds5

About ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate

ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate (PubChem CID 12506773) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 3-chloro-2,4-dioxo-4-phenylbutanoate
PubChem CID12506773
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Nameethyl 3-chloro-2,4-dioxo-4-phenylbutanoate
SMILESCCOC(=O)C(=O)C(Cl)C(=O)c1ccccc1
InChIInChI=1S/C12H11ClO4/c1-2-17-12(16)11(15)9(13)10(14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyPWTMPLXFQSPDOG-UHFFFAOYSA-N
XLogP1.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4-dioxo-3,4-diphenylbutanoate
CID 13028771
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
ethyl 2-oxo-2-phenylacetate
CID 15349
butyl 2-chloro-3-oxo-3-phenylpropanoate
CID 141499947
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
ethyl 3-benzamido-2-oxo-3-phenylpropanoate
CID 11809094
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate?
The IUPAC name of ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate (CID 12506773) is ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate.
What is the SMILES notation for ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate?
The canonical SMILES for ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate is CCOC(=O)C(=O)C(Cl)C(=O)c1ccccc1.
What is the InChIKey of ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate?
The InChIKey is PWTMPLXFQSPDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4/c1-2-17-12(16)11(15)9(13)10(14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3.
What are the key properties of ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate?
ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate has a molecular weight of 254.67 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate is sourced from PubChem (CID 12506773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).