ethyl 2-(4-bromophenyl)butanoate

C12H15BrO2 — CID 57082745

IUPACethyl 2-(4-bromophenyl)butanoate
SMILESCCOC(=O)C(CC)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-3-11(12(14)15-4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4H2,1-2H3
InChIKeyKHXAGVUSSBZVJS-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.51
Rot. Bonds4

About ethyl 2-(4-bromophenyl)butanoate

ethyl 2-(4-bromophenyl)butanoate (PubChem CID 57082745) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)butanoate
PubChem CID57082745
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Nameethyl 2-(4-bromophenyl)butanoate
SMILESCCOC(=O)C(CC)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-3-11(12(14)15-4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4H2,1-2H3
InChIKeyKHXAGVUSSBZVJS-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 2-(4-bromophenyl)-4-methoxybutanoate
CID 143958624
ethyl 2-(4-butan-2-ylphenyl)butanoate
CID 10490801
ethyl 2-phenylbutanoate;sulfane
CID 174662373
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid
CID 90185729
2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
CID 23372308
ethyl 2-(4-bromophenyl)-2-ethoxyacetate
CID 12714669
ethyl 2-(4-bromophenyl)-2-isocyanoacetate
CID 139260188
ethyl 2-(3,4-dihydroxyphenyl)butanoate
CID 139641530
ethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate
CID 150033396

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)butanoate?
The IUPAC name of ethyl 2-(4-bromophenyl)butanoate (CID 57082745) is ethyl 2-(4-bromophenyl)butanoate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)butanoate?
The canonical SMILES for ethyl 2-(4-bromophenyl)butanoate is CCOC(=O)C(CC)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromophenyl)butanoate?
The InChIKey is KHXAGVUSSBZVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-3-11(12(14)15-4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(4-bromophenyl)butanoate?
ethyl 2-(4-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 2-(4-bromophenyl)butanoate is sourced from PubChem (CID 57082745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).