1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone

C17H17BrO2 — CID 43425734

IUPAC1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H17BrO2/c1-11-4-5-12(2)17(13(11)3)20-10-16(19)14-6-8-15(18)9-7-14/h4-9H,10H2,1-3H3
InChIKeyZBEHWARYMUQVLV-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.64
Rot. Bonds4

About 1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone

1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone (PubChem CID 43425734) has the molecular formula C17H17BrO2 and a molecular weight of 333.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone
PubChem CID43425734
Molecular FormulaC17H17BrO2
Molecular Weight333.23 g/mol
Exact Mass332.04
IUPAC Name1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H17BrO2/c1-11-4-5-12(2)17(13(11)3)20-10-16(19)14-6-8-15(18)9-7-14/h4-9H,10H2,1-3H3
InChIKeyZBEHWARYMUQVLV-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)-2-(2,3,6-trimethylphenoxy)ethanone
CID 43224754
1-(3,4-dichlorophenyl)-2-(2,3,6-trimethylphenoxy)ethanone
CID 43801034
1-(4-bromophenyl)-2-(2,6-dimethoxyphenoxy)ethanone
CID 43799628
3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one
CID 79395306
1-(2-fluorophenyl)-2-(2,3,6-trimethylphenoxy)ethanone
CID 43801047
1-(4-methylphenyl)-2-(2,4,6-trimethylphenoxy)ethanone
CID 63566170
2-(5-bromo-2-methylphenoxy)-1-(4-ethoxyphenyl)ethanone
CID 107285034
2-(2,6-dimethylphenoxy)-1-(4-ethylphenyl)ethanone
CID 43799719
1-[2-(4-bromophenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880428
2-(2,6-dimethylphenoxy)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 139247580
1-(4-bromophenyl)-2-(3-ethoxyphenoxy)ethanone
CID 62337475
1-(4-chlorophenyl)-2-(2,4,6-tribromophenoxy)ethanone
CID 60722971

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone (CID 43425734) is 1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone is Cc1ccc(C)c(OCC(=O)c2ccc(Br)cc2)c1C.
What is the InChIKey of 1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone?
The InChIKey is ZBEHWARYMUQVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2/c1-11-4-5-12(2)17(13(11)3)20-10-16(19)14-6-8-15(18)9-7-14/h4-9H,10H2,1-3H3.
What are the key properties of 1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone?
1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone has a molecular weight of 333.23 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone is sourced from PubChem (CID 43425734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).