ethyl 2-bromo-5-(3-chloropropyl)benzoate

C12H14BrClO2 — CID 134631982

IUPACethyl 2-bromo-5-(3-chloropropyl)benzoate
SMILESCCOC(=O)c1cc(CCCCl)ccc1Br
InChIInChI=1S/C12H14BrClO2/c1-2-16-12(15)10-8-9(4-3-7-14)5-6-11(10)13/h5-6,8H,2-4,7H2,1H3
InChIKeyIUXWYLBZPVYFDL-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.80
Rot. Bonds5

About ethyl 2-bromo-5-(3-chloropropyl)benzoate

ethyl 2-bromo-5-(3-chloropropyl)benzoate (PubChem CID 134631982) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is ethyl 2-bromo-5-(3-chloropropyl)benzoate.

Molecular Properties

Compound Nameethyl 2-bromo-5-(3-chloropropyl)benzoate
PubChem CID134631982
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Nameethyl 2-bromo-5-(3-chloropropyl)benzoate
SMILESCCOC(=O)c1cc(CCCCl)ccc1Br
InChIInChI=1S/C12H14BrClO2/c1-2-16-12(15)10-8-9(4-3-7-14)5-6-11(10)13/h5-6,8H,2-4,7H2,1H3
InChIKeyIUXWYLBZPVYFDL-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 53.80
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 2-bromo-5-ethylbenzoate
CID 91882232
3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid
CID 134631967
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035
ethyl 2-bromo-5-(2-ethoxy-2-oxoethyl)benzoate
CID 102237207
ethyl 5-(chloromethyl)-2-(3-chloropropyl)benzoate
CID 134649178
ethyl 2-bromo-5-chlorosulfanylbenzoate
CID 144588362
ethyl 2,5-dibutylbenzoate
CID 166059942
ethyl 3-bromo-4-(3-chloropropyl)benzoate
CID 134632858
ethyl 2-bromo-3-(3-chloropropyl)benzoate
CID 134631896
ethyl 4-(3-bromopropyl)-2-chlorobenzoate
CID 134645155
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl 5-(2-bromoethyl)-2-methylbenzoate
CID 19688473

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-(3-chloropropyl)benzoate?
The IUPAC name of ethyl 2-bromo-5-(3-chloropropyl)benzoate (CID 134631982) is ethyl 2-bromo-5-(3-chloropropyl)benzoate.
What is the SMILES notation for ethyl 2-bromo-5-(3-chloropropyl)benzoate?
The canonical SMILES for ethyl 2-bromo-5-(3-chloropropyl)benzoate is CCOC(=O)c1cc(CCCCl)ccc1Br.
What is the InChIKey of ethyl 2-bromo-5-(3-chloropropyl)benzoate?
The InChIKey is IUXWYLBZPVYFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-2-16-12(15)10-8-9(4-3-7-14)5-6-11(10)13/h5-6,8H,2-4,7H2,1H3.
What are the key properties of ethyl 2-bromo-5-(3-chloropropyl)benzoate?
ethyl 2-bromo-5-(3-chloropropyl)benzoate has a molecular weight of 305.60 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-(3-chloropropyl)benzoate is sourced from PubChem (CID 134631982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).