[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate

C16H14BrNO4 — CID 7777348

IUPAC[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(O)cc2)cc1Br
InChIInChI=1S/C16H14BrNO4/c1-10-2-5-12(8-14(10)17)18-15(20)9-22-16(21)11-3-6-13(19)7-4-11/h2-8,19H,9H2,1H3,(H,18,20)
InChIKeyQTTHXAWTDBJUDB-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.26
Rot. Bonds4

About [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate

[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate (PubChem CID 7777348) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
PubChem CID7777348
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(O)cc2)cc1Br
InChIInChI=1S/C16H14BrNO4/c1-10-2-5-12(8-14(10)17)18-15(20)9-22-16(21)11-3-6-13(19)7-4-11/h2-8,19H,9H2,1H3,(H,18,20)
InChIKeyQTTHXAWTDBJUDB-UHFFFAOYSA-N
XLogP3.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588571
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4234915
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133669
[2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699265
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860570
[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17423458
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488916
N-(3-bromo-4-methylphenyl)-3,5-dihydroxybenzamide
CID 107703359
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203280
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 9454754
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726160
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210798

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate?
The IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate (CID 7777348) is [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(O)cc2)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate?
The InChIKey is QTTHXAWTDBJUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-10-2-5-12(8-14(10)17)18-15(20)9-22-16(21)11-3-6-13(19)7-4-11/h2-8,19H,9H2,1H3,(H,18,20).
What are the key properties of [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate?
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate has a molecular weight of 364.20 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxybenzoate is sourced from PubChem (CID 7777348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).