2-phenylpropyl 2-chloro-2-oxoacetate

C11H11ClO3 — CID 57296608

IUPAC2-phenylpropyl 2-chloro-2-oxoacetate
SMILESCC(COC(=O)C(=O)Cl)c1ccccc1
InChIInChI=1S/C11H11ClO3/c1-8(7-15-11(14)10(12)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyQCAWUPOINDTKBO-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.10
Rot. Bonds4

About 2-phenylpropyl 2-chloro-2-oxoacetate

2-phenylpropyl 2-chloro-2-oxoacetate (PubChem CID 57296608) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 2-phenylpropyl 2-chloro-2-oxoacetate.

Molecular Properties

Compound Name2-phenylpropyl 2-chloro-2-oxoacetate
PubChem CID57296608
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name2-phenylpropyl 2-chloro-2-oxoacetate
SMILESCC(COC(=O)C(=O)Cl)c1ccccc1
InChIInChI=1S/C11H11ClO3/c1-8(7-15-11(14)10(12)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyQCAWUPOINDTKBO-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-phenylpropyl 2-methylpropanoate
CID 576240
[(2R)-2-phenylpropyl] carbamate
CID 175384997
[(2S)-2-phenylpropyl] acetate
CID 10261650
[(2R)-2-phenylpropyl] benzoate
CID 101021839
2-phenylpropyl 2-cyanoprop-2-enoate
CID 139645044
2-[(2R)-2-phenylpropoxy]acetic acid
CID 124585460
2-(4-phenylphenyl)propyl carbamate
CID 66715133
2-phenylpropyl 3,4,5-trihydroxybenzoate
CID 87719767
bis(2-phenylpropoxy)methanol
CID 89428538
2-(2,2-diphenylethoxy)-2-oxoacetic acid
CID 70576459
benzyl 2-chloro-2-oxoacetate
CID 11019858
[(2R)-2-phenylpropyl] 3-(4-methylphenyl)propanoate
CID 100981005

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropyl 2-chloro-2-oxoacetate?
The IUPAC name of 2-phenylpropyl 2-chloro-2-oxoacetate (CID 57296608) is 2-phenylpropyl 2-chloro-2-oxoacetate.
What is the SMILES notation for 2-phenylpropyl 2-chloro-2-oxoacetate?
The canonical SMILES for 2-phenylpropyl 2-chloro-2-oxoacetate is CC(COC(=O)C(=O)Cl)c1ccccc1.
What is the InChIKey of 2-phenylpropyl 2-chloro-2-oxoacetate?
The InChIKey is QCAWUPOINDTKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-8(7-15-11(14)10(12)13)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 2-phenylpropyl 2-chloro-2-oxoacetate?
2-phenylpropyl 2-chloro-2-oxoacetate has a molecular weight of 226.66 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropyl 2-chloro-2-oxoacetate is sourced from PubChem (CID 57296608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).