ethyl 2-(2-acetyl-4-bromophenoxy)butanoate

C14H17BrO4 — CID 64661751

IUPACethyl 2-(2-acetyl-4-bromophenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(Br)cc1C(C)=O
InChIInChI=1S/C14H17BrO4/c1-4-12(14(17)18-5-2)19-13-7-6-10(15)8-11(13)9(3)16/h6-8,12H,4-5H2,1-3H3
InChIKeyHKFUSILBYZXMMQ-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.37
Rot. Bonds6

About ethyl 2-(2-acetyl-4-bromophenoxy)butanoate

ethyl 2-(2-acetyl-4-bromophenoxy)butanoate (PubChem CID 64661751) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is ethyl 2-(2-acetyl-4-bromophenoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-(2-acetyl-4-bromophenoxy)butanoate
PubChem CID64661751
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Nameethyl 2-(2-acetyl-4-bromophenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(Br)cc1C(C)=O
InChIInChI=1S/C14H17BrO4/c1-4-12(14(17)18-5-2)19-13-7-6-10(15)8-11(13)9(3)16/h6-8,12H,4-5H2,1-3H3
InChIKeyHKFUSILBYZXMMQ-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2,4-dibromophenoxy)butanoate
CID 60730897
ethyl 2-(5-bromo-2-fluorophenoxy)butanoate
CID 114671561
(2-acetyl-4-bromophenyl) ethyl carbonate
CID 53429860
(2R)-2-(2-acetyl-4-bromophenoxy)-4-methylpentanoic acid
CID 114284684
2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid
CID 64662565
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
ethyl (2S)-2-(3-bromophenoxy)butanoate
CID 40628551
methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate
CID 94158655
ethyl 2-(4-bromo-2-formylphenoxy)pentanoate
CID 83041354
ethyl 2-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanoate
CID 83040549
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone
CID 64995105

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetyl-4-bromophenoxy)butanoate?
The IUPAC name of ethyl 2-(2-acetyl-4-bromophenoxy)butanoate (CID 64661751) is ethyl 2-(2-acetyl-4-bromophenoxy)butanoate.
What is the SMILES notation for ethyl 2-(2-acetyl-4-bromophenoxy)butanoate?
The canonical SMILES for ethyl 2-(2-acetyl-4-bromophenoxy)butanoate is CCOC(=O)C(CC)Oc1ccc(Br)cc1C(C)=O.
What is the InChIKey of ethyl 2-(2-acetyl-4-bromophenoxy)butanoate?
The InChIKey is HKFUSILBYZXMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-4-12(14(17)18-5-2)19-13-7-6-10(15)8-11(13)9(3)16/h6-8,12H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(2-acetyl-4-bromophenoxy)butanoate?
ethyl 2-(2-acetyl-4-bromophenoxy)butanoate has a molecular weight of 329.19 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetyl-4-bromophenoxy)butanoate is sourced from PubChem (CID 64661751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).