ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate

C14H17ClO3 — CID 134644424

IUPACethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate
SMILESCCOC(=O)c1ccc(CC)c(CC(=O)CCl)c1
InChIInChI=1S/C14H17ClO3/c1-3-10-5-6-11(14(17)18-4-2)7-12(10)8-13(16)9-15/h5-7H,3-4,8-9H2,1-2H3
InChIKeyJJZGETRZFBYUPL-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.78
Rot. Bonds6

About ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate

ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate (PubChem CID 134644424) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate
PubChem CID134644424
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Nameethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate
SMILESCCOC(=O)c1ccc(CC)c(CC(=O)CCl)c1
InChIInChI=1S/C14H17ClO3/c1-3-10-5-6-11(14(17)18-4-2)7-12(10)8-13(16)9-15/h5-7H,3-4,8-9H2,1-2H3
InChIKeyJJZGETRZFBYUPL-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.78
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 4-(bromomethyl)-3-(3-chloro-2-oxopropyl)benzoate
CID 134648844
ethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate
CID 134645365
ethyl 4-ethyl-3-(3-oxopropyl)benzoate
CID 134641777
ethyl 3-(2-cyanoethyl)-4-ethylbenzoate
CID 134642932
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 4-(chloromethyl)-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649107
1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate
CID 174633314
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate
CID 134632890
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
ethyl 4-(3-bromo-2-oxopropyl)-3-nitrobenzoate
CID 134642538
ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate
CID 134641912

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate?
The IUPAC name of ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate (CID 134644424) is ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate.
What is the SMILES notation for ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate?
The canonical SMILES for ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate is CCOC(=O)c1ccc(CC)c(CC(=O)CCl)c1.
What is the InChIKey of ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate?
The InChIKey is JJZGETRZFBYUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-3-10-5-6-11(14(17)18-4-2)7-12(10)8-13(16)9-15/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate?
ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate has a molecular weight of 268.74 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-2-oxopropyl)-4-ethylbenzoate is sourced from PubChem (CID 134644424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).