butyl 2-chloro-3-oxo-3-phenylpropanoate

C13H15ClO3 — CID 141499947

IUPACbutyl 2-chloro-3-oxo-3-phenylpropanoate
SMILESCCCCOC(=O)C(Cl)C(=O)c1ccccc1
InChIInChI=1S/C13H15ClO3/c1-2-3-9-17-13(16)11(14)12(15)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
InChIKeyOEVFBICZORTIDF-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.82
Rot. Bonds6

About butyl 2-chloro-3-oxo-3-phenylpropanoate

butyl 2-chloro-3-oxo-3-phenylpropanoate (PubChem CID 141499947) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is butyl 2-chloro-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namebutyl 2-chloro-3-oxo-3-phenylpropanoate
PubChem CID141499947
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Namebutyl 2-chloro-3-oxo-3-phenylpropanoate
SMILESCCCCOC(=O)C(Cl)C(=O)c1ccccc1
InChIInChI=1S/C13H15ClO3/c1-2-3-9-17-13(16)11(14)12(15)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
InChIKeyOEVFBICZORTIDF-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-benzyl-3-oxo-3-phenylpropanoate
CID 66554215
butyl 2-benzoyl-4-oxo-4-phenylbutanoate
CID 101230883
1,1'-biphenyl;butyl 2-bromo-3-oxo-3-phenylpropanoate
CID 174413839
(111C)butyl benzoate
CID 11994383
butyl (2S)-2-benzamidopropanoate
CID 14654754
butyl 2-benzamidopropanoate
CID 14654753
butyl hydrogen carbonate;1-phenylethanone
CID 161206169
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
octyl 3-amino-2-benzoylbutanoate
CID 70159513
ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate
CID 12506773
butyl 2-hydroxy-4-phenylpent-4-enoate
CID 15878269

Frequently Asked Questions

What is the IUPAC name of butyl 2-chloro-3-oxo-3-phenylpropanoate?
The IUPAC name of butyl 2-chloro-3-oxo-3-phenylpropanoate (CID 141499947) is butyl 2-chloro-3-oxo-3-phenylpropanoate.
What is the SMILES notation for butyl 2-chloro-3-oxo-3-phenylpropanoate?
The canonical SMILES for butyl 2-chloro-3-oxo-3-phenylpropanoate is CCCCOC(=O)C(Cl)C(=O)c1ccccc1.
What is the InChIKey of butyl 2-chloro-3-oxo-3-phenylpropanoate?
The InChIKey is OEVFBICZORTIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-2-3-9-17-13(16)11(14)12(15)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3.
What are the key properties of butyl 2-chloro-3-oxo-3-phenylpropanoate?
butyl 2-chloro-3-oxo-3-phenylpropanoate has a molecular weight of 254.71 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-chloro-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 141499947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).