ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate

C13H16BrClO2 — CID 134632812

IUPACethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate
SMILESCCOC(=O)Cc1cccc(Br)c1CCCCl
InChIInChI=1S/C13H16BrClO2/c1-2-17-13(16)9-10-5-3-7-12(14)11(10)6-4-8-15/h3,5,7H,2,4,6,8-9H2,1H3
InChIKeyHUKGQQGOBPYLME-UHFFFAOYSA-N
MW319.63 g/mol
LogP3.73
Rot. Bonds6

About ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate

ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate (PubChem CID 134632812) has the molecular formula C13H16BrClO2 and a molecular weight of 319.63 g/mol. Its IUPAC name is ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate
PubChem CID134632812
Molecular FormulaC13H16BrClO2
Molecular Weight319.63 g/mol
Exact Mass318.00
IUPAC Nameethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate
SMILESCCOC(=O)Cc1cccc(Br)c1CCCCl
InChIInChI=1S/C13H16BrClO2/c1-2-17-13(16)9-10-5-3-7-12(14)11(10)6-4-8-15/h3,5,7H,2,4,6,8-9H2,1H3
InChIKeyHUKGQQGOBPYLME-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 134634878
ethyl 2-(2-bromo-6-methylphenyl)acetate
CID 134615175
methyl 2-[3-bromo-2-(3-bromopropyl)phenyl]acetate
CID 134634874
ethyl 2-bromo-3-(3-chloropropyl)benzoate
CID 134631896
ethyl 2-[2-(3-chloropropyl)-5-methylphenyl]acetate
CID 134631766
ethyl 2-[2-(chloromethyl)phenyl]acetate
CID 13386156
3-bromo-2-(3-chloropropyl)benzoic acid
CID 134625117
ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate
CID 134631902
ethyl 2-[2-(2-bromoethyl)phenyl]acetate
CID 174487319
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
ethyl 2-[2-bromo-6-(tert-butylsulfamoyl)phenyl]acetate
CID 177306765
ethyl 2-[2-(5-chloropentanoylamino)phenyl]acetate
CID 19599425

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate (CID 134632812) is ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate is CCOC(=O)Cc1cccc(Br)c1CCCCl.
What is the InChIKey of ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate?
The InChIKey is HUKGQQGOBPYLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO2/c1-2-17-13(16)9-10-5-3-7-12(14)11(10)6-4-8-15/h3,5,7H,2,4,6,8-9H2,1H3.
What are the key properties of ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate?
ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate has a molecular weight of 319.63 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate is sourced from PubChem (CID 134632812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).