ethyl 3-(2-bromophenyl)butanoate

C12H15BrO2 — CID 21217383

IUPACethyl 3-(2-bromophenyl)butanoate
SMILESCCOC(=O)CC(C)c1ccccc1Br
InChIInChI=1S/C12H15BrO2/c1-3-15-12(14)8-9(2)10-6-4-5-7-11(10)13/h4-7,9H,3,8H2,1-2H3
InChIKeyLINPQERFBQJRGU-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.51
Rot. Bonds4

About ethyl 3-(2-bromophenyl)butanoate

ethyl 3-(2-bromophenyl)butanoate (PubChem CID 21217383) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is ethyl 3-(2-bromophenyl)butanoate.

Molecular Properties

Compound Nameethyl 3-(2-bromophenyl)butanoate
PubChem CID21217383
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Nameethyl 3-(2-bromophenyl)butanoate
SMILESCCOC(=O)CC(C)c1ccccc1Br
InChIInChI=1S/C12H15BrO2/c1-3-15-12(14)8-9(2)10-6-4-5-7-11(10)13/h4-7,9H,3,8H2,1-2H3
InChIKeyLINPQERFBQJRGU-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
ethyl (3S)-3-(2-amino-3-hydroxyphenyl)butanoate
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ethyl 3-(2-bromophenyl)-3-piperidin-1-ylpropanoate
CID 64539908
ethyl 2-(2,3-dibromophenyl)propanoate
CID 141245213
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
propyl (3R)-3-(2-bromophenyl)-3-hydroxypropanoate
CID 11694906
methyl 4-(2-bromophenyl)pentanoate
CID 24975080
1-(2-bromophenyl)ethyl propanoate
CID 174661782
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245544
ethyl 3-(2,6-dibromoanilino)butanoate
CID 107598977
ethyl 3-hydroxy-3-(2-hydroxyphenyl)propanoate
CID 11183417
methyl 9-[1-(2-bromophenyl)-3-ethoxy-3-oxopropyl]fluorene-9-carboxylate
CID 131842506

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromophenyl)butanoate?
The IUPAC name of ethyl 3-(2-bromophenyl)butanoate (CID 21217383) is ethyl 3-(2-bromophenyl)butanoate.
What is the SMILES notation for ethyl 3-(2-bromophenyl)butanoate?
The canonical SMILES for ethyl 3-(2-bromophenyl)butanoate is CCOC(=O)CC(C)c1ccccc1Br.
What is the InChIKey of ethyl 3-(2-bromophenyl)butanoate?
The InChIKey is LINPQERFBQJRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-3-15-12(14)8-9(2)10-6-4-5-7-11(10)13/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 3-(2-bromophenyl)butanoate?
ethyl 3-(2-bromophenyl)butanoate has a molecular weight of 271.15 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromophenyl)butanoate is sourced from PubChem (CID 21217383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).