methyl 2-chloro-3-oxo-4-phenylbutanoate

C11H11ClO3 — CID 10998727

IUPACmethyl 2-chloro-3-oxo-4-phenylbutanoate
SMILESCOC(=O)C(Cl)C(=O)Cc1ccccc1
InChIInChI=1S/C11H11ClO3/c1-15-11(14)10(12)9(13)7-8-5-3-2-4-6-8/h2-6,10H,7H2,1H3
InChIKeyRRGFWZDNAXBJJA-UHFFFAOYSA-N
MW226.66 g/mol
LogP1.58
Rot. Bonds4

About methyl 2-chloro-3-oxo-4-phenylbutanoate

methyl 2-chloro-3-oxo-4-phenylbutanoate (PubChem CID 10998727) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is methyl 2-chloro-3-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-oxo-4-phenylbutanoate
PubChem CID10998727
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Namemethyl 2-chloro-3-oxo-4-phenylbutanoate
SMILESCOC(=O)C(Cl)C(=O)Cc1ccccc1
InChIInChI=1S/C11H11ClO3/c1-15-11(14)10(12)9(13)7-8-5-3-2-4-6-8/h2-6,10H,7H2,1H3
InChIKeyRRGFWZDNAXBJJA-UHFFFAOYSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyano-3-oxo-4-phenylbutanoate
CID 14787262
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
methyl 2-benzyl-5-chloro-3-oxopentanoate
CID 100965612
methyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate
CID 11709068
ethylbenzene;methyl 2-methylpropanoate
CID 139213498
methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate
CID 54366760
CID 172801156
CID 172801156
methyl 2-methyl-3-phenylpropanoate
CID 11105919
3-(methylamino)-1-phenylbutan-2-one
CID 116564854
methyl 2-benzyl-3-oxohexanoate
CID 10847297
ethyl 2-chloro-2-[(2-phenylacetyl)amino]acetate
CID 102039959
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-oxo-4-phenylbutanoate?
The IUPAC name of methyl 2-chloro-3-oxo-4-phenylbutanoate (CID 10998727) is methyl 2-chloro-3-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl 2-chloro-3-oxo-4-phenylbutanoate?
The canonical SMILES for methyl 2-chloro-3-oxo-4-phenylbutanoate is COC(=O)C(Cl)C(=O)Cc1ccccc1.
What is the InChIKey of methyl 2-chloro-3-oxo-4-phenylbutanoate?
The InChIKey is RRGFWZDNAXBJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-15-11(14)10(12)9(13)7-8-5-3-2-4-6-8/h2-6,10H,7H2,1H3.
What are the key properties of methyl 2-chloro-3-oxo-4-phenylbutanoate?
methyl 2-chloro-3-oxo-4-phenylbutanoate has a molecular weight of 226.66 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-oxo-4-phenylbutanoate is sourced from PubChem (CID 10998727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).