[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate

C19H19BrO4 — CID 7694597

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate
SMILESCc1cc(C)c(C(=O)COC(=O)COc2cccc(Br)c2)cc1C
InChIInChI=1S/C19H19BrO4/c1-12-7-14(3)17(8-13(12)2)18(21)10-24-19(22)11-23-16-6-4-5-15(20)9-16/h4-9H,10-11H2,1-3H3
InChIKeyCTHAUUFNKYTUQJ-UHFFFAOYSA-N
MW391.26 g/mol
LogP4.18
Rot. Bonds6

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate (PubChem CID 7694597) has the molecular formula C19H19BrO4 and a molecular weight of 391.26 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate
PubChem CID7694597
Molecular FormulaC19H19BrO4
Molecular Weight391.26 g/mol
Exact Mass390.05
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate
SMILESCc1cc(C)c(C(=O)COC(=O)COc2cccc(Br)c2)cc1C
InChIInChI=1S/C19H19BrO4/c1-12-7-14(3)17(8-13(12)2)18(21)10-24-19(22)11-23-16-6-4-5-15(20)9-16/h4-9H,10-11H2,1-3H3
InChIKeyCTHAUUFNKYTUQJ-UHFFFAOYSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694899
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694690
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7970486
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694694
2-methylpropyl 2-(3-bromophenoxy)acetate
CID 142449056
[2-(tert-butylamino)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694703
2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzaldehyde
CID 60624328
3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile
CID 4819726
[2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 4803885
[2-(3-bromophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 23856812
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 41466435

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate (CID 7694597) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate is Cc1cc(C)c(C(=O)COC(=O)COc2cccc(Br)c2)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate?
The InChIKey is CTHAUUFNKYTUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO4/c1-12-7-14(3)17(8-13(12)2)18(21)10-24-19(22)11-23-16-6-4-5-15(20)9-16/h4-9H,10-11H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate has a molecular weight of 391.26 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(3-bromophenoxy)acetate is sourced from PubChem (CID 7694597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).