ethyl 4-chloro-3-(3-oxopropyl)benzoate

C12H13ClO3 — CID 134645158

IUPACethyl 4-chloro-3-(3-oxopropyl)benzoate
SMILESCCOC(=O)c1ccc(Cl)c(CCC=O)c1
InChIInChI=1S/C12H13ClO3/c1-2-16-12(15)10-5-6-11(13)9(8-10)4-3-7-14/h5-8H,2-4H2,1H3
InChIKeyUQOIVFMHZFKYPY-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.65
Rot. Bonds5

About ethyl 4-chloro-3-(3-oxopropyl)benzoate

ethyl 4-chloro-3-(3-oxopropyl)benzoate (PubChem CID 134645158) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl 4-chloro-3-(3-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-(3-oxopropyl)benzoate
PubChem CID134645158
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Nameethyl 4-chloro-3-(3-oxopropyl)benzoate
SMILESCCOC(=O)c1ccc(Cl)c(CCC=O)c1
InChIInChI=1S/C12H13ClO3/c1-2-16-12(15)10-5-6-11(13)9(8-10)4-3-7-14/h5-8H,2-4H2,1H3
InChIKeyUQOIVFMHZFKYPY-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-ethyl-3-(3-oxopropyl)benzoate
CID 134641777
ethyl 4-chloro-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134643165
ethyl 3-formyl-4-(3-oxopropyl)benzoate
CID 134643872
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
ethyl 4-chloro-3-ethylsulfanylbenzoate
CID 91876324
methyl 4-amino-3-(3-oxopropyl)benzoate
CID 134648414
ethyl 3-(4-oxobutyl)benzoate
CID 23468111
ethyl 4-acetyl-3-chlorobenzoate
CID 163253641
ethyl 3,4-dibutylbenzoate
CID 166060053
1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate
CID 174633314
ethyl 3-chloro-4-propanoylbenzoate
CID 134642129

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-(3-oxopropyl)benzoate?
The IUPAC name of ethyl 4-chloro-3-(3-oxopropyl)benzoate (CID 134645158) is ethyl 4-chloro-3-(3-oxopropyl)benzoate.
What is the SMILES notation for ethyl 4-chloro-3-(3-oxopropyl)benzoate?
The canonical SMILES for ethyl 4-chloro-3-(3-oxopropyl)benzoate is CCOC(=O)c1ccc(Cl)c(CCC=O)c1.
What is the InChIKey of ethyl 4-chloro-3-(3-oxopropyl)benzoate?
The InChIKey is UQOIVFMHZFKYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-2-16-12(15)10-5-6-11(13)9(8-10)4-3-7-14/h5-8H,2-4H2,1H3.
What are the key properties of ethyl 4-chloro-3-(3-oxopropyl)benzoate?
ethyl 4-chloro-3-(3-oxopropyl)benzoate has a molecular weight of 240.69 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-(3-oxopropyl)benzoate is sourced from PubChem (CID 134645158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).