3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid

C16H14BrNO4 — CID 1182893

IUPAC3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid
SMILESCc1ccc(OCC(=O)Nc2cccc(C(=O)O)c2)c(Br)c1
InChIInChI=1S/C16H14BrNO4/c1-10-5-6-14(13(17)7-10)22-9-15(19)18-12-4-2-3-11(8-12)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyZAAPNKASMNHOBG-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.47
Rot. Bonds5

About 3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid

3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid (PubChem CID 1182893) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is 3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid
PubChem CID1182893
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid
SMILESCc1ccc(OCC(=O)Nc2cccc(C(=O)O)c2)c(Br)c1
InChIInChI=1S/C16H14BrNO4/c1-10-5-6-14(13(17)7-10)22-9-15(19)18-12-4-2-3-11(8-12)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyZAAPNKASMNHOBG-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-[(4-Butoxybenzoyl)amino]benzoic acid
CID 1712309
[2-(2-Bromo-4-methylanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2369164
4-({[3-(Trifluoromethyl)phenyl]carbamoyl}methoxy)benzoic acid
CID 3790288
3-{[(2-Methylphenoxy)acetyl]amino}benzoic acid
CID 759347
3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic Acid
CID 1363752
6-Bromo-8-(4-methoxybenzamido)-4-oxo-4h-chromene-2-carboxylic acid
CID 71733843
ST4077068
CID 562801
3-(2-Phenoxyacetamido)benzoic acid
CID 309568
2-(2-(2-Bromo-4-methylphenoxy)acetamido)benzoic acid
CID 978675
5-Bromo-2-[(3-octoxybenzoyl)amino]benzoic acid
CID 91970408
3-({3-Bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxybenzyl}amino)benzoic acid
CID 1017344
3-[(2E)-2-[(5-Bromofuran-2-YL)formamido]-3-phenylprop-2-enamido]benzoic acid
CID 1362484

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid (CID 1182893) is 3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid is Cc1ccc(OCC(=O)Nc2cccc(C(=O)O)c2)c(Br)c1.
What is the InChIKey of 3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid?
The InChIKey is ZAAPNKASMNHOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-10-5-6-14(13(17)7-10)22-9-15(19)18-12-4-2-3-11(8-12)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid?
3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]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-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 1182893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).