ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate

C13H14Cl2O3 — CID 134649219

IUPACethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate
SMILESCCOC(=O)c1ccc(CCl)cc1C(=O)CCCl
InChIInChI=1S/C13H14Cl2O3/c1-2-18-13(17)10-4-3-9(8-15)7-11(10)12(16)5-6-14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyIXTDOZIVHVFYFM-UHFFFAOYSA-N
MW289.16 g/mol
LogP3.41
Rot. Bonds6

About ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate

ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate (PubChem CID 134649219) has the molecular formula C13H14Cl2O3 and a molecular weight of 289.16 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate
PubChem CID134649219
Molecular FormulaC13H14Cl2O3
Molecular Weight289.16 g/mol
Exact Mass288.03
IUPAC Nameethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate
SMILESCCOC(=O)c1ccc(CCl)cc1C(=O)CCCl
InChIInChI=1S/C13H14Cl2O3/c1-2-18-13(17)10-4-3-9(8-15)7-11(10)12(16)5-6-14/h3-4,7H,2,5-6,8H2,1H3
InChIKeyIXTDOZIVHVFYFM-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-(3-chloropropanoyl)-5-methylbenzoate
CID 134631759
ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate
CID 134649178
ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649263
ethyl 2-(3-chloropropanoyl)-5-cyanobenzoate
CID 134645141
ethyl 2-chloro-3-(3-chloropropanoyl)benzoate
CID 134643144
ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate
CID 134633166
diethyl 4-(methoxymethyl)benzene-1,2-dicarboxylate
CID 141473681
1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one
CID 118846965
ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate
CID 134642724
2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid
CID 101299981
2-(2-ethoxycarbonyl-5-ethylbenzoyl)oxyacetic acid
CID 101299980
ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate
CID 134641816

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate?
The IUPAC name of ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate (CID 134649219) is ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate.
What is the SMILES notation for ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate?
The canonical SMILES for ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate is CCOC(=O)c1ccc(CCl)cc1C(=O)CCCl.
What is the InChIKey of ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate?
The InChIKey is IXTDOZIVHVFYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O3/c1-2-18-13(17)10-4-3-9(8-15)7-11(10)12(16)5-6-14/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate?
ethyl 4-(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 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate is sourced from PubChem (CID 134649219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).