[2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate

C16H13BrO5 — CID 7442136

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)OCC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H13BrO5/c1-21-12-6-7-14(18)13(8-12)16(20)22-9-15(19)10-2-4-11(17)5-3-10/h2-8,18H,9H2,1H3
InChIKeyBXLKRMQVFSAARH-UHFFFAOYSA-N
MW365.18 g/mol
LogP3.20
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate

[2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate (PubChem CID 7442136) has the molecular formula C16H13BrO5 and a molecular weight of 365.18 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
PubChem CID7442136
Molecular FormulaC16H13BrO5
Molecular Weight365.18 g/mol
Exact Mass363.99
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
SMILESCOc1ccc(O)c(C(=O)OCC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H13BrO5/c1-21-12-6-7-14(18)13(8-12)16(20)22-9-15(19)10-2-4-11(17)5-3-10/h2-8,18H,9H2,1H3
InChIKeyBXLKRMQVFSAARH-UHFFFAOYSA-N
XLogP3.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365642
[2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7786276
[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803581
[2-(2-methoxyphenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 18155883
(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-5-methoxybenzoate
CID 7442140
[2-(4-nitrophenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 1421555
[2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584960
bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
CID 3112620
bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate
CID 2728564
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 7786303
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525429
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 32745372

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate (CID 7442136) is [2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate is COc1ccc(O)c(C(=O)OCC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?
The InChIKey is BXLKRMQVFSAARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO5/c1-21-12-6-7-14(18)13(8-12)16(20)22-9-15(19)10-2-4-11(17)5-3-10/h2-8,18H,9H2,1H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate?
[2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate has a molecular weight of 365.18 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 7442136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).