4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid

C22H15Br3N2O5 — CID 17296347

IUPAC4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid
SMILESO=C(COc1c(Br)cc(Br)cc1Br)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H15Br3N2O5/c23-13-9-16(24)20(17(25)10-13)32-11-19(28)27-18-4-2-1-3-15(18)21(29)26-14-7-5-12(6-8-14)22(30)31/h1-10H,11H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyTUBFBRXJUWASEX-UHFFFAOYSA-N
MW627.08 g/mol
LogP5.94
Rot. Bonds7

About 4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid

4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid (PubChem CID 17296347) has the molecular formula C22H15Br3N2O5 and a molecular weight of 627.08 g/mol. Its IUPAC name is 4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid
PubChem CID17296347
Molecular FormulaC22H15Br3N2O5
Molecular Weight627.08 g/mol
Exact Mass623.85
IUPAC Name4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid
SMILESO=C(COc1c(Br)cc(Br)cc1Br)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H15Br3N2O5/c23-13-9-16(24)20(17(25)10-13)32-11-19(28)27-18-4-2-1-3-15(18)21(29)26-14-7-5-12(6-8-14)22(30)31/h1-10H,11H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyTUBFBRXJUWASEX-UHFFFAOYSA-N
XLogP5.94
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.08
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-anilinophenyl)-2-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzamide
CID 4942018
4-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid
CID 1298155
4-[[2-[[2-(3-methoxyphenoxy)acetyl]amino]benzoyl]amino]benzoic acid
CID 2194345
N-(4-anilinophenyl)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]benzamide
CID 4942012
4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid
CID 28676661
4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid
CID 1230927
N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylbenzamide
CID 4504600
4-[[2-(propanoylamino)benzoyl]amino]benzoic acid
CID 2232955
N-(4-anilinophenyl)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzamide
CID 4941879
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-phenylbenzamide
CID 17350098
N-butan-2-yl-2-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzamide
CID 17151209
3-[[2-[(2-phenoxyacetyl)amino]benzoyl]amino]benzoic acid
CID 1369639

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid (CID 17296347) is 4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid is O=C(COc1c(Br)cc(Br)cc1Br)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid?
The InChIKey is TUBFBRXJUWASEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Br3N2O5/c23-13-9-16(24)20(17(25)10-13)32-11-19(28)27-18-4-2-1-3-15(18)21(29)26-14-7-5-12(6-8-14)22(30)31/h1-10H,11H2,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid?
4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid has a molecular weight of 627.08 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 17296347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).