acetyl 3-(4-chlorophenyl)propanoate

C11H11ClO3 — CID 174360219

IUPACacetyl 3-(4-chlorophenyl)propanoate
SMILESCC(=O)OC(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3/c1-8(13)15-11(14)7-4-9-2-5-10(12)6-3-9/h2-3,5-6H,4,7H2,1H3
InChIKeyPAPRAOCVJHNLTD-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.36
Rot. Bonds3

About acetyl 3-(4-chlorophenyl)propanoate

acetyl 3-(4-chlorophenyl)propanoate (PubChem CID 174360219) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is acetyl 3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Nameacetyl 3-(4-chlorophenyl)propanoate
PubChem CID174360219
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Nameacetyl 3-(4-chlorophenyl)propanoate
SMILESCC(=O)OC(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3/c1-8(13)15-11(14)7-4-9-2-5-10(12)6-3-9/h2-3,5-6H,4,7H2,1H3
InChIKeyPAPRAOCVJHNLTD-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(4-chlorophenyl)propanoate
CID 24808099
(4-acetamidophenyl) 3-(4-chlorophenyl)propanoate
CID 51277629
methyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370340
(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
CID 19221005
acetyl 5-phenylpentanoate
CID 173141097
butyl-[3-(4-chlorophenyl)propanoyloxy]-oxotin
CID 156662539
methyl 4-[3-(4-chlorophenyl)propanoyloxy]benzoate
CID 19221018
6-(4-chlorophenyl)hexyl acetate
CID 139787467
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one
CID 13287894
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
1-amino-4-(4-chlorophenyl)butan-2-one
CID 59029546

Frequently Asked Questions

What is the IUPAC name of acetyl 3-(4-chlorophenyl)propanoate?
The IUPAC name of acetyl 3-(4-chlorophenyl)propanoate (CID 174360219) is acetyl 3-(4-chlorophenyl)propanoate.
What is the SMILES notation for acetyl 3-(4-chlorophenyl)propanoate?
The canonical SMILES for acetyl 3-(4-chlorophenyl)propanoate is CC(=O)OC(=O)CCc1ccc(Cl)cc1.
What is the InChIKey of acetyl 3-(4-chlorophenyl)propanoate?
The InChIKey is PAPRAOCVJHNLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-8(13)15-11(14)7-4-9-2-5-10(12)6-3-9/h2-3,5-6H,4,7H2,1H3.
What are the key properties of acetyl 3-(4-chlorophenyl)propanoate?
acetyl 3-(4-chlorophenyl)propanoate has a molecular weight of 226.66 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 174360219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).