[2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate

C19H19BrO4 — CID 7786276

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C19H19BrO4/c1-19(2,3)13-6-4-12(5-7-13)17(22)11-24-18(23)15-10-14(20)8-9-16(15)21/h4-10,21H,11H2,1-3H3
InChIKeyWEFFRKQLBWVIBU-UHFFFAOYSA-N
MW391.26 g/mol
LogP4.49
Rot. Bonds4

About [2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate

[2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate (PubChem CID 7786276) has the molecular formula C19H19BrO4 and a molecular weight of 391.26 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
PubChem CID7786276
Molecular FormulaC19H19BrO4
Molecular Weight391.26 g/mol
Exact Mass390.05
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)c2cc(Br)ccc2O)cc1
InChIInChI=1S/C19H19BrO4/c1-19(2,3)13-6-4-12(5-7-13)17(22)11-24-18(23)15-10-14(20)8-9-16(15)21/h4-10,21H,11H2,1-3H3
InChIKeyWEFFRKQLBWVIBU-UHFFFAOYSA-N
XLogP4.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365642
[2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 1421555
[2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 7442136
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 7786303
[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630341
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 32745372
[2-(4-fluorophenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 55339020
(2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate
CID 7365706
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 7365612
[2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723974
[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803581
bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
CID 3112620

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate (CID 7786276) is [2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate is CC(C)(C)c1ccc(C(=O)COC(=O)c2cc(Br)ccc2O)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The InChIKey is WEFFRKQLBWVIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO4/c1-19(2,3)13-6-4-12(5-7-13)17(22)11-24-18(23)15-10-14(20)8-9-16(15)21/h4-10,21H,11H2,1-3H3.
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
[2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate has a molecular weight of 391.26 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 7786276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).