5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid

C16H14BrNO4 — CID 8707260

IUPAC5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
SMILESCc1cccc(NC(=O)COc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C16H14BrNO4/c1-10-3-2-4-12(7-10)18-15(19)9-22-14-6-5-11(17)8-13(14)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyBUXVIAHSGDXIEH-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.47
Rot. Bonds5

About 5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid

5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid (PubChem CID 8707260) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is 5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
PubChem CID8707260
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
SMILESCc1cccc(NC(=O)COc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C16H14BrNO4/c1-10-3-2-4-12(7-10)18-15(19)9-22-14-6-5-11(17)8-13(14)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyBUXVIAHSGDXIEH-UHFFFAOYSA-N
XLogP3.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707257
2-(4-bromo-2-formylphenoxy)-N-(3-methylphenyl)acetamide
CID 975229
3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707266
N-(3-bromophenyl)-2-(2,4-dimethylphenoxy)acetamide
CID 876443
4-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 45418777
3-[2-(3-methylanilino)-2-oxoethoxy]pyridine-4-carboxylic acid
CID 81439330
2-(4-bromo-2-carbamothioylphenoxy)-N-phenylacetamide
CID 83135884
2-[2-(3-methylanilino)-2-oxoethoxy]-N-phenylbenzamide
CID 2709122
N-(3-bromophenyl)-2-(2,5-dimethylphenoxy)acetamide
CID 17252160
2-(2-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 747103
N-(3-methylphenyl)-2-(2-propanoylphenoxy)acetamide
CID 24693195
N-(4-anilinophenyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 1013861

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid (CID 8707260) is 5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid is Cc1cccc(NC(=O)COc2ccc(Br)cc2C(=O)O)c1.
What is the InChIKey of 5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid?
The InChIKey is BUXVIAHSGDXIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-10-3-2-4-12(7-10)18-15(19)9-22-14-6-5-11(17)8-13(14)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid?
5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid has a molecular weight of 364.20 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 8707260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).