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

C12H12Cl2O3 — CID 134643144

IUPACethyl 2-chloro-3-(3-chloropropanoyl)benzoate
SMILESCCOC(=O)c1cccc(C(=O)CCCl)c1Cl
InChIInChI=1S/C12H12Cl2O3/c1-2-17-12(16)9-5-3-4-8(11(9)14)10(15)6-7-13/h3-5H,2,6-7H2,1H3
InChIKeyGSTAHNJJHRSOIX-UHFFFAOYSA-N
MW275.13 g/mol
LogP3.33
Rot. Bonds5

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

ethyl 2-chloro-3-(3-chloropropanoyl)benzoate (PubChem CID 134643144) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is ethyl 2-chloro-3-(3-chloropropanoyl)benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-(3-chloropropanoyl)benzoate
PubChem CID134643144
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Nameethyl 2-chloro-3-(3-chloropropanoyl)benzoate
SMILESCCOC(=O)c1cccc(C(=O)CCCl)c1Cl
InChIInChI=1S/C12H12Cl2O3/c1-2-17-12(16)9-5-3-4-8(11(9)14)10(15)6-7-13/h3-5H,2,6-7H2,1H3
InChIKeyGSTAHNJJHRSOIX-UHFFFAOYSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 53.33
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 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649263
ethyl 2-(3-chloropropanoyl)-5-methylbenzoate
CID 134631759
ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649219
ethyl 2-amino-3-(2-chloroacetyl)benzoate
CID 175008428
ethyl 3-(3-bromopropanoyl)-2-methylbenzoate
CID 134632561
ethyl 2-(3-chloropropanoyl)-5-cyanobenzoate
CID 134645141
ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
CID 134642030
ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate
CID 146009845
3-amino-1-(2-chloro-3-methylphenyl)propan-1-one
CID 117287477
ethyl 3-chloro-2-(methylamino)benzoate
CID 23093512
ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate
CID 134642724
ethyl 4-bromo-2,3-dichlorobenzoate
CID 163198210

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-(3-chloropropanoyl)benzoate?
The IUPAC name of ethyl 2-chloro-3-(3-chloropropanoyl)benzoate (CID 134643144) is ethyl 2-chloro-3-(3-chloropropanoyl)benzoate.
What is the SMILES notation for ethyl 2-chloro-3-(3-chloropropanoyl)benzoate?
The canonical SMILES for ethyl 2-chloro-3-(3-chloropropanoyl)benzoate is CCOC(=O)c1cccc(C(=O)CCCl)c1Cl.
What is the InChIKey of ethyl 2-chloro-3-(3-chloropropanoyl)benzoate?
The InChIKey is GSTAHNJJHRSOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c1-2-17-12(16)9-5-3-4-8(11(9)14)10(15)6-7-13/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 2-chloro-3-(3-chloropropanoyl)benzoate?
ethyl 2-chloro-3-(3-chloropropanoyl)benzoate has a molecular weight of 275.13 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-(3-chloropropanoyl)benzoate is sourced from PubChem (CID 134643144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).