(3-chloro-2-oxo-3-phenylpropyl) acetate

C11H11ClO3 — CID 141131130

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

About (3-chloro-2-oxo-3-phenylpropyl) acetate

(3-chloro-2-oxo-3-phenylpropyl) acetate (PubChem CID 141131130) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is (3-chloro-2-oxo-3-phenylpropyl) acetate.

Molecular Properties

Compound Name(3-chloro-2-oxo-3-phenylpropyl) acetate
PubChem CID141131130
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name(3-chloro-2-oxo-3-phenylpropyl) acetate
SMILESCC(=O)OCC(=O)C(Cl)c1ccccc1
InChIInChI=1S/C11H11ClO3/c1-8(13)15-7-10(14)11(12)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3
InChIKeyQQYJNXDIYNKBBC-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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-1-phenylpropan-2-one;ethane
CID 143290485
1-chloro-3-methyl-1-phenylbutan-2-one
CID 79006597
[(2S)-2-phenylpropyl] acetate
CID 10261650
3-chloro-2-oxo-3-phenylpropane-1-sulfinic acid
CID 57131351
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
CID 86312863
1-chloro-1-phenylnonan-2-one
CID 81236884
1-chloro-1-phenyldecan-2-one
CID 81235866
2-(dimethylamino)ethyl 2-chloro-2-phenylacetate
CID 101188921
[2-(2-acetyloxyacetyl)oxyphenyl] 2-acetyloxyacetate
CID 91701441
[(Z)-2-phenylpent-3-enyl] acetate
CID 10512396
[(3R)-3-phenylbutyl] acetate
CID 12598598
3-acetamido-5-acetyloxy-4-oxopentanoic acid;naphthalene
CID 70085689

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-oxo-3-phenylpropyl) acetate?
The IUPAC name of (3-chloro-2-oxo-3-phenylpropyl) acetate (CID 141131130) is (3-chloro-2-oxo-3-phenylpropyl) acetate.
What is the SMILES notation for (3-chloro-2-oxo-3-phenylpropyl) acetate?
The canonical SMILES for (3-chloro-2-oxo-3-phenylpropyl) acetate is CC(=O)OCC(=O)C(Cl)c1ccccc1.
What is the InChIKey of (3-chloro-2-oxo-3-phenylpropyl) acetate?
The InChIKey is QQYJNXDIYNKBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-8(13)15-7-10(14)11(12)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3.
What are the key properties of (3-chloro-2-oxo-3-phenylpropyl) acetate?
(3-chloro-2-oxo-3-phenylpropyl) acetate 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 (3-chloro-2-oxo-3-phenylpropyl) acetate is sourced from PubChem (CID 141131130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).