methyl 3-chloro-3-oxo-2-phenylpropanoate

C10H9ClO3 — CID 12726479

IUPACmethyl 3-chloro-3-oxo-2-phenylpropanoate
SMILESCOC(=O)C(C(=O)Cl)c1ccccc1
InChIInChI=1S/C10H9ClO3/c1-14-10(13)8(9(11)12)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyPIDVHDYJIYWFQU-UHFFFAOYSA-N
MW212.63 g/mol
LogP1.71
Rot. Bonds3

About methyl 3-chloro-3-oxo-2-phenylpropanoate

methyl 3-chloro-3-oxo-2-phenylpropanoate (PubChem CID 12726479) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is methyl 3-chloro-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-chloro-3-oxo-2-phenylpropanoate
PubChem CID12726479
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Namemethyl 3-chloro-3-oxo-2-phenylpropanoate
SMILESCOC(=O)C(C(=O)Cl)c1ccccc1
InChIInChI=1S/C10H9ClO3/c1-14-10(13)8(9(11)12)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKeyPIDVHDYJIYWFQU-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-phenylpropanedioate;ethane
CID 91499304
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
3-oxo-2-phenylbutanoyl chloride
CID 141413709
methyl 3-chloro-2-hydroxy-3-phenylpropanoate
CID 20606306
dimethyl (2E)-2-(1-hydroxyethylidene)-3-phenylbutanedioate
CID 134123388
acetyl chloride;methyl (2R)-2-amino-2-phenylacetate;hydrochloride
CID 161383135
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
methyl 2-chloro-3-phenylbutanoate
CID 62225465
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239
[(1R)-2-methoxy-2-oxo-1-phenylethyl]azanium chloride
CID 10856539
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-3-oxo-2-phenylpropanoate?
The IUPAC name of methyl 3-chloro-3-oxo-2-phenylpropanoate (CID 12726479) is methyl 3-chloro-3-oxo-2-phenylpropanoate.
What is the SMILES notation for methyl 3-chloro-3-oxo-2-phenylpropanoate?
The canonical SMILES for methyl 3-chloro-3-oxo-2-phenylpropanoate is COC(=O)C(C(=O)Cl)c1ccccc1.
What is the InChIKey of methyl 3-chloro-3-oxo-2-phenylpropanoate?
The InChIKey is PIDVHDYJIYWFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-14-10(13)8(9(11)12)7-5-3-2-4-6-7/h2-6,8H,1H3.
What are the key properties of methyl 3-chloro-3-oxo-2-phenylpropanoate?
methyl 3-chloro-3-oxo-2-phenylpropanoate has a molecular weight of 212.63 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 12726479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).