ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate

C12H14Br2O2 — CID 131473835

IUPACethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(Br)cc1CBr
InChIInChI=1S/C12H14Br2O2/c1-2-16-12(15)6-4-9-3-5-11(14)7-10(9)8-13/h3,5,7H,2,4,6,8H2,1H3
InChIKeyRWPPGAOCNKINPW-UHFFFAOYSA-N
MW350.05 g/mol
LogP3.84
Rot. Bonds5

About ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate

ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate (PubChem CID 131473835) has the molecular formula C12H14Br2O2 and a molecular weight of 350.05 g/mol. Its IUPAC name is ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
PubChem CID131473835
Molecular FormulaC12H14Br2O2
Molecular Weight350.05 g/mol
Exact Mass347.94
IUPAC Nameethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(Br)cc1CBr
InChIInChI=1S/C12H14Br2O2/c1-2-16-12(15)6-4-9-3-5-11(14)7-10(9)8-13/h3,5,7H,2,4,6,8H2,1H3
InChIKeyRWPPGAOCNKINPW-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.05
LogP ≤ 53.84
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

methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473827
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134648728
ethyl 2-(2-amino-5-bromophenyl)acetate
CID 170997063
ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate
CID 134649746
ethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate
CID 171006790
ethyl 3-(2-bromo-5-methoxyphenyl)propanoate
CID 15662339
ethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate
CID 175048880
methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
CID 134656949
5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854349
ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate
CID 69248089

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate (CID 131473835) is ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate is CCOC(=O)CCc1ccc(Br)cc1CBr.
What is the InChIKey of ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate?
The InChIKey is RWPPGAOCNKINPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O2/c1-2-16-12(15)6-4-9-3-5-11(14)7-10(9)8-13/h3,5,7H,2,4,6,8H2,1H3.
What are the key properties of ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate?
ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate has a molecular weight of 350.05 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate is sourced from PubChem (CID 131473835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).