ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate

C14H17ClO3 — CID 134645099

IUPACethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate
SMILESCCOC(=O)c1cccc(C(Cl)C(C)=O)c1CC
InChIInChI=1S/C14H17ClO3/c1-4-10-11(13(15)9(3)16)7-6-8-12(10)14(17)18-5-2/h6-8,13H,4-5H2,1-3H3
InChIKeyWBFZXXPALLYTJV-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.29
Rot. Bonds5

About ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate

ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate (PubChem CID 134645099) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate.

Molecular Properties

Compound Nameethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate
PubChem CID134645099
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Nameethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate
SMILESCCOC(=O)c1cccc(C(Cl)C(C)=O)c1CC
InChIInChI=1S/C14H17ClO3/c1-4-10-11(13(15)9(3)16)7-6-8-12(10)14(17)18-5-2/h6-8,13H,4-5H2,1-3H3
InChIKeyWBFZXXPALLYTJV-UHFFFAOYSA-N
XLogP3.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.29
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

ethyl 3-(1-chloro-2-oxopropyl)-2-formylbenzoate
CID 134642864
3-(1-chloro-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134641856
ethyl 3-(1-chloro-2-oxopropyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134644937
ethyl 2-(1-chloro-2-oxopropyl)-6-methylsulfanylbenzoate
CID 134641012
ethyl 2-(1-chloro-2-oxopropyl)-5-sulfanylbenzoate
CID 134642603
ethyl 2-(1-chloro-2-oxopropyl)-4-(difluoromethyl)benzoate
CID 134644454
ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate
CID 134644953
ethyl 2-(1-chloro-2-oxopropyl)-6-(trifluoromethylsulfanyl)benzoate
CID 134640869
1-chloro-1-(2-ethoxy-3-sulfanylphenyl)propan-2-one
CID 166641859
ethyl 2-ethyl-3-(2-phenylethyl)benzoate
CID 118039726
ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate
CID 134642750
1-chloro-1-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 131595691

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate?
The IUPAC name of ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate (CID 134645099) is ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate.
What is the SMILES notation for ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate?
The canonical SMILES for ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate is CCOC(=O)c1cccc(C(Cl)C(C)=O)c1CC.
What is the InChIKey of ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate?
The InChIKey is WBFZXXPALLYTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-4-10-11(13(15)9(3)16)7-6-8-12(10)14(17)18-5-2/h6-8,13H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate?
ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate has a molecular weight of 268.74 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-chloro-2-oxopropyl)-2-ethylbenzoate is sourced from PubChem (CID 134645099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).