[4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate

C11H11ClO3 — CID 175136298

IUPAC[4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)C(=O)Cl)cc1
InChIInChI=1S/C11H11ClO3/c1-7(11(12)14)9-3-5-10(6-4-9)15-8(2)13/h3-7H,1-2H3
InChIKeyIRZGSAZEJCOYOA-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.48
Rot. Bonds3

About [4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate

[4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate (PubChem CID 175136298) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is [4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate
PubChem CID175136298
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name[4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)C(=O)Cl)cc1
InChIInChI=1S/C11H11ClO3/c1-7(11(12)14)9-3-5-10(6-4-9)15-8(2)13/h3-7H,1-2H3
InChIKeyIRZGSAZEJCOYOA-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
2-(4-propan-2-ylphenyl)propanoyl chloride
CID 14553074
[4-(1-hydroperoxyethyl)phenyl] acetate
CID 59899885
2-(4-methylphenyl)propanoyl chloride
CID 14946079
(4-carbonochloridoylphenyl) acetate
CID 2756254
[4-(1,2,2-tribromoethyl)phenyl] acetate
CID 175423207
[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate
CID 139697360
[4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate
CID 10622623
(4-chlorophenyl) acetate
CID 13410
[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate
CID 70499233
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate
CID 171209799
[4-(3-methylidenenonan-2-yl)phenyl] acetate
CID 50905546

Frequently Asked Questions

What is the IUPAC name of [4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate?
The IUPAC name of [4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate (CID 175136298) is [4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate?
The canonical SMILES for [4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate is CC(=O)Oc1ccc(C(C)C(=O)Cl)cc1.
What is the InChIKey of [4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate?
The InChIKey is IRZGSAZEJCOYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-7(11(12)14)9-3-5-10(6-4-9)15-8(2)13/h3-7H,1-2H3.
What are the key properties of [4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate?
[4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate has a molecular weight of 226.66 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-chloro-1-oxopropan-2-yl)phenyl] acetate is sourced from PubChem (CID 175136298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).