[2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate

C17H16BrNO4 — CID 7365657

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2cc(Br)ccc2O)c1C
InChIInChI=1S/C17H16BrNO4/c1-10-4-3-5-14(11(10)2)19-16(21)9-23-17(22)13-8-12(18)6-7-15(13)20/h3-8,20H,9H2,1-2H3,(H,19,21)
InChIKeyJJJBQIBYUBFXIK-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.57
Rot. Bonds4

About [2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate

[2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate (PubChem CID 7365657) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
PubChem CID7365657
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESCc1cccc(NC(=O)COC(=O)c2cc(Br)ccc2O)c1C
InChIInChI=1S/C17H16BrNO4/c1-10-4-3-5-14(11(10)2)19-16(21)9-23-17(22)13-8-12(18)6-7-15(13)20/h3-8,20H,9H2,1-2H3,(H,19,21)
InChIKeyJJJBQIBYUBFXIK-UHFFFAOYSA-N
XLogP3.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 4803886
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630367
[2-(2,3-dichloroanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525418
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485046
[2-(2-methylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149309
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate
CID 16525414
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140402
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525429
[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630341
2-(6-bromoquinazolin-4-yl)oxy-N-(2,3-dimethylphenyl)acetamide
CID 2576960
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485087
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate
CID 55481629

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate (CID 7365657) is [2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate is Cc1cccc(NC(=O)COC(=O)c2cc(Br)ccc2O)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The InChIKey is JJJBQIBYUBFXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-10-4-3-5-14(11(10)2)19-16(21)9-23-17(22)13-8-12(18)6-7-15(13)20/h3-8,20H,9H2,1-2H3,(H,19,21).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate has a molecular weight of 378.22 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 7365657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).