ethyl 3-(4-bromo-2-methylphenyl)propanoate

C12H15BrO2 — CID 124705554

IUPACethyl 3-(4-bromo-2-methylphenyl)propanoate
SMILESCCOC(=O)CCc1ccc(Br)cc1C
InChIInChI=1S/C12H15BrO2/c1-3-15-12(14)7-5-10-4-6-11(13)8-9(10)2/h4,6,8H,3,5,7H2,1-2H3
InChIKeyDNCZUIKDWAGUCJ-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.25
Rot. Bonds4

About ethyl 3-(4-bromo-2-methylphenyl)propanoate

ethyl 3-(4-bromo-2-methylphenyl)propanoate (PubChem CID 124705554) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is ethyl 3-(4-bromo-2-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-2-methylphenyl)propanoate
PubChem CID124705554
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Nameethyl 3-(4-bromo-2-methylphenyl)propanoate
SMILESCCOC(=O)CCc1ccc(Br)cc1C
InChIInChI=1S/C12H15BrO2/c1-3-15-12(14)7-5-10-4-6-11(13)8-9(10)2/h4,6,8H,3,5,7H2,1-2H3
InChIKeyDNCZUIKDWAGUCJ-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473835
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate
CID 164576670
ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate
CID 83197105
ethyl 3-(4-hydroxy-2,5-dimethylphenyl)propanoate
CID 58566683
ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate
CID 91605979
ethyl 4-(4-chlorooxy-2-methylphenyl)butanoate
CID 174385109
3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid
CID 134633152
ethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate
CID 175048880
2-(4-bromo-2-methylphenyl)acetohydrazide
CID 166828738
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402
ethyl 6-(2-methylphenyl)-4-oxohexanoate
CID 63900705

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-2-methylphenyl)propanoate?
The IUPAC name of ethyl 3-(4-bromo-2-methylphenyl)propanoate (CID 124705554) is ethyl 3-(4-bromo-2-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-(4-bromo-2-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-(4-bromo-2-methylphenyl)propanoate is CCOC(=O)CCc1ccc(Br)cc1C.
What is the InChIKey of ethyl 3-(4-bromo-2-methylphenyl)propanoate?
The InChIKey is DNCZUIKDWAGUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-3-15-12(14)7-5-10-4-6-11(13)8-9(10)2/h4,6,8H,3,5,7H2,1-2H3.
What are the key properties of ethyl 3-(4-bromo-2-methylphenyl)propanoate?
ethyl 3-(4-bromo-2-methylphenyl)propanoate has a molecular weight of 271.15 g/mol, XLogP of 3.25, 4 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-methylphenyl)propanoate is sourced from PubChem (CID 124705554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).