ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate

C13H14Cl2O3 — CID 134649263

IUPACethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate
SMILESCCOC(=O)c1cccc(CCl)c1C(=O)CCCl
InChIInChI=1S/C13H14Cl2O3/c1-2-18-13(17)10-5-3-4-9(8-15)12(10)11(16)6-7-14/h3-5H,2,6-8H2,1H3
InChIKeyMXQJSWNXDMHBJC-UHFFFAOYSA-N
MW289.16 g/mol
LogP3.41
Rot. Bonds6

About ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate

ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate (PubChem CID 134649263) has the molecular formula C13H14Cl2O3 and a molecular weight of 289.16 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate
PubChem CID134649263
Molecular FormulaC13H14Cl2O3
Molecular Weight289.16 g/mol
Exact Mass288.03
IUPAC Nameethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate
SMILESCCOC(=O)c1cccc(CCl)c1C(=O)CCCl
InChIInChI=1S/C13H14Cl2O3/c1-2-18-13(17)10-5-3-4-9(8-15)12(10)11(16)6-7-14/h3-5H,2,6-8H2,1H3
InChIKeyMXQJSWNXDMHBJC-UHFFFAOYSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 53.41
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-chloro-3-(3-chloropropanoyl)benzoate
CID 134643144
ethyl 2-(3-bromopropanoyl)-3-(hydroxymethyl)benzoate
CID 134642752
3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one
CID 131499240
ethyl 2-(chloromethyl)-6-(2-oxopropyl)benzoate
CID 134649222
ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649219
diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate
CID 155452030
2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640730
ethyl 2-(3-chloropropanoyl)-5-methylbenzoate
CID 134631759
ethyl 2-bromo-3-(3-chloropropyl)benzoate
CID 134631896
ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
ethyl 2-amino-3-(2-chloroacetyl)benzoate
CID 175008428
ethyl 3-(bromomethyl)-2-(2-chloropropanoyl)benzoate
CID 134648939

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate?
The IUPAC name of ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate (CID 134649263) is ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate.
What is the SMILES notation for ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate?
The canonical SMILES for ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate is CCOC(=O)c1cccc(CCl)c1C(=O)CCCl.
What is the InChIKey of ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate?
The InChIKey is MXQJSWNXDMHBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O3/c1-2-18-13(17)10-5-3-4-9(8-15)12(10)11(16)6-7-14/h3-5H,2,6-8H2,1H3.
What are the key properties of ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate?
ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate has a molecular weight of 289.16 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate is sourced from PubChem (CID 134649263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).