[2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate

C14H17BrO3 — CID 2404662

IUPAC[2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H17BrO3/c1-3-10(4-2)14(17)18-9-13(16)11-6-5-7-12(15)8-11/h5-8,10H,3-4,9H2,1-2H3
InChIKeyAFZMPQTYVOANMF-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.61
Rot. Bonds6

About [2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate

[2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate (PubChem CID 2404662) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate
PubChem CID2404662
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCC(=O)c1cccc(Br)c1
InChIInChI=1S/C14H17BrO3/c1-3-10(4-2)14(17)18-9-13(16)11-6-5-7-12(15)8-11/h5-8,10H,3-4,9H2,1-2H3
InChIKeyAFZMPQTYVOANMF-UHFFFAOYSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
[2-(3-bromophenyl)-2-oxoethyl] carbamate
CID 67555042
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
3-amino-1-(3-bromophenyl)butan-1-one
CID 81462573
1-(3-bromophenyl)-2-(hydroxymethyl)butan-1-one
CID 116923114
1-(3-bromophenyl)-4,4-dimethoxybutane-1,3-dione
CID 62745023
[2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate
CID 23939872
[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-ethylhexanoate
CID 2349838
1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone
CID 103284438
[2-(3-bromophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 23856812
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-ethylhexanoate
CID 2349839
[2-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7416477

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate (CID 2404662) is [2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate is CCC(CC)C(=O)OCC(=O)c1cccc(Br)c1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate?
The InChIKey is AFZMPQTYVOANMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-3-10(4-2)14(17)18-9-13(16)11-6-5-7-12(15)8-11/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate?
[2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate has a molecular weight of 313.19 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl] 2-ethylbutanoate is sourced from PubChem (CID 2404662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).