ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate

C13H15ClO3 — CID 134649222

IUPACethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate
SMILESCCOC(=O)c1c(CCl)cccc1CC(C)=O
InChIInChI=1S/C13H15ClO3/c1-3-17-13(16)12-10(7-9(2)15)5-4-6-11(12)8-14/h4-6H,3,7-8H2,1-2H3
InChIKeyLJELPOVAFHSZSP-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.73
Rot. Bonds5

About ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate

ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate (PubChem CID 134649222) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate
PubChem CID134649222
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Nameethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate
SMILESCCOC(=O)c1c(CCl)cccc1CC(C)=O
InChIInChI=1S/C13H15ClO3/c1-3-17-13(16)12-10(7-9(2)15)5-4-6-11(12)8-14/h4-6H,3,7-8H2,1-2H3
InChIKeyLJELPOVAFHSZSP-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.73
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 2-methyl-6-(2-oxopropyl)benzoate
CID 134632319
ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate
CID 134640898
ethyl 2-(bromomethyl)-6-(3-chloro-2-oxopropyl)benzoate
CID 134648977
ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649263
ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate
CID 134642682
1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one
CID 118843525
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate
CID 166074309
ethyl 2-[2-(chloromethyl)phenyl]acetate
CID 13386156
ethyl 2-(aminomethyl)-6-methylbenzoate;hydrochloride
CID 121231840
ethyl 2-(bromomethyl)-6-hydroxybenzoate
CID 69031020
ethyl 2-nitro-3-(2-oxopropyl)benzoate
CID 134642479

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate?
The IUPAC name of ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate (CID 134649222) is ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate.
What is the SMILES notation for ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate?
The canonical SMILES for ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate is CCOC(=O)c1c(CCl)cccc1CC(C)=O.
What is the InChIKey of ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate?
The InChIKey is LJELPOVAFHSZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-3-17-13(16)12-10(7-9(2)15)5-4-6-11(12)8-14/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate?
ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate has a molecular weight of 254.71 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate is sourced from PubChem (CID 134649222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).