[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate

C17H15BrO3 — CID 874966

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrO3/c1-2-12-3-5-14(6-4-12)17(20)21-11-16(19)13-7-9-15(18)10-8-13/h3-10H,2,11H2,1H3
InChIKeyMBQIWUFUXJACIR-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.05
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate

[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate (PubChem CID 874966) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
PubChem CID874966
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrO3/c1-2-12-3-5-14(6-4-12)17(20)21-11-16(19)13-7-9-15(18)10-8-13/h3-10H,2,11H2,1H3
InChIKeyMBQIWUFUXJACIR-UHFFFAOYSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 902784
[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 18275085
[2-(4-ethylphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 902766
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate
CID 16525161
[2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 18276849
[2-(4-bromophenyl)-2-oxoethyl] 3-fluorobenzoate
CID 19132570
bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate
CID 2728564
[2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535527
[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332079
[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate
CID 4675780
bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
CID 3112620
1-(4-bromophenyl)-2-(4-ethylanilino)ethanone
CID 110823643

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate (CID 874966) is [2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate is CCc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate?
The InChIKey is MBQIWUFUXJACIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-2-12-3-5-14(6-4-12)17(20)21-11-16(19)13-7-9-15(18)10-8-13/h3-10H,2,11H2,1H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate?
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate has a molecular weight of 347.21 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate is sourced from PubChem (CID 874966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).