1-(3-bromophenyl)-2-(4-tert-butylphenoxy)ethanone

C18H19BrO2 — CID 43412138

IUPAC1-(3-bromophenyl)-2-(4-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H19BrO2/c1-18(2,3)14-7-9-16(10-8-14)21-12-17(20)13-5-4-6-15(19)11-13/h4-11H,12H2,1-3H3
InChIKeyOODKITXFMQIECH-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.01
Rot. Bonds4

About 1-(3-bromophenyl)-2-(4-tert-butylphenoxy)ethanone

1-(3-bromophenyl)-2-(4-tert-butylphenoxy)ethanone (PubChem CID 43412138) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(4-tert-butylphenoxy)ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(4-tert-butylphenoxy)ethanone
PubChem CID43412138
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name1-(3-bromophenyl)-2-(4-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H19BrO2/c1-18(2,3)14-7-9-16(10-8-14)21-12-17(20)13-5-4-6-15(19)11-13/h4-11H,12H2,1-3H3
InChIKeyOODKITXFMQIECH-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.25
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(3-bromophenyl)-2-oxoethoxy]benzamide
CID 7931631
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[2-(3-bromophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 23856812
3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile
CID 60624033
2-(4-bromo-2-methylphenoxy)-1-(3-bromophenyl)ethanone
CID 55221609
1-(3-bromophenyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
CID 8569592
[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
[2-(3-bromophenyl)-2-oxoethyl] carbamate
CID 67555042
(3-bromophenyl)-(4-ethoxyphenyl)methanone
CID 24723180
1-(3-bromophenyl)-2-(2-chlorophenoxy)ethanone
CID 60625595
2-(4-bromo-2-chlorophenoxy)-1-(3-bromophenyl)ethanone
CID 7809726
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(4-tert-butylphenoxy)ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-(4-tert-butylphenoxy)ethanone (CID 43412138) is 1-(3-bromophenyl)-2-(4-tert-butylphenoxy)ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-(4-tert-butylphenoxy)ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-(4-tert-butylphenoxy)ethanone is CC(C)(C)c1ccc(OCC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 1-(3-bromophenyl)-2-(4-tert-butylphenoxy)ethanone?
The InChIKey is OODKITXFMQIECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-18(2,3)14-7-9-16(10-8-14)21-12-17(20)13-5-4-6-15(19)11-13/h4-11H,12H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)-2-(4-tert-butylphenoxy)ethanone?
1-(3-bromophenyl)-2-(4-tert-butylphenoxy)ethanone has a molecular weight of 347.25 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(4-tert-butylphenoxy)ethanone is sourced from PubChem (CID 43412138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).