3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid

C16H14BrNO4 — CID 8707266

IUPAC3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
SMILESCc1cccc(NC(=O)COc2ccc(C(=O)O)cc2Br)c1
InChIInChI=1S/C16H14BrNO4/c1-10-3-2-4-12(7-10)18-15(19)9-22-14-6-5-11(16(20)21)8-13(14)17/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyVDJPFXCSXZEBGO-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.47
Rot. Bonds5

About 3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid

3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid (PubChem CID 8707266) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is 3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
PubChem CID8707266
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
SMILESCc1cccc(NC(=O)COc2ccc(C(=O)O)cc2Br)c1
InChIInChI=1S/C16H14BrNO4/c1-10-3-2-4-12(7-10)18-15(19)9-22-14-6-5-11(16(20)21)8-13(14)17/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyVDJPFXCSXZEBGO-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

3-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]benzoic acid
CID 54855870
5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707260
3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 26164499
2-(2-bromo-4-methylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 1008619
methyl 3-bromo-4-[2-(3-bromoanilino)-2-oxoethoxy]benzoate
CID 36531528
3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 17231792
3-chloro-4-[2-(3-methylanilino)-2-oxoethoxy]benzoate
CID 8707262
3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-N-ethylbenzamide
CID 17230671
5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707257
methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate
CID 36533330
2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide
CID 17138101
3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-N-propylbenzamide
CID 17222636

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid (CID 8707266) is 3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid is Cc1cccc(NC(=O)COc2ccc(C(=O)O)cc2Br)c1.
What is the InChIKey of 3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid?
The InChIKey is VDJPFXCSXZEBGO-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(16(20)21)8-13(14)17/h2-8H,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid?
3-bromo-4-[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 3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 8707266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).