4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid

C16H13Br2NO4 — CID 28676661

IUPAC4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid
SMILESCc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13Br2NO4/c1-9-6-11(17)7-13(18)15(9)23-8-14(20)19-12-4-2-10(3-5-12)16(21)22/h2-7H,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyOBPSNDREXJRUJX-UHFFFAOYSA-N
MW443.09 g/mol
LogP4.24
Rot. Bonds5

About 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid

4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid (PubChem CID 28676661) has the molecular formula C16H13Br2NO4 and a molecular weight of 443.09 g/mol. Its IUPAC name is 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid
PubChem CID28676661
Molecular FormulaC16H13Br2NO4
Molecular Weight443.09 g/mol
Exact Mass440.92
IUPAC Name4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid
SMILESCc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13Br2NO4/c1-9-6-11(17)7-13(18)15(9)23-8-14(20)19-12-4-2-10(3-5-12)16(21)22/h2-7H,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyOBPSNDREXJRUJX-UHFFFAOYSA-N
XLogP4.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.09
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-(2,4-dibromo-6-methylphenoxy)-N-[4-(2-methylprop-2-enoxy)phenyl]acetamide
CID 17097631
ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 3337210
N-[3-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 17204542
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504142
N-(4-bromo-2-methylphenyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3489380
N-(2-bromophenyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3249849
4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid
CID 17296347
2-(2,4-dibromo-6-methylphenoxy)-N-[3-(2-phenoxyethoxy)phenyl]acetamide
CID 17123513
N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylbenzamide
CID 4504600
propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3361154
4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]-N,N-dipropylbenzamide
CID 17196160
N-(4-anilinophenyl)-2-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzamide
CID 4942018

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid (CID 28676661) is 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid is Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid?
The InChIKey is OBPSNDREXJRUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NO4/c1-9-6-11(17)7-13(18)15(9)23-8-14(20)19-12-4-2-10(3-5-12)16(21)22/h2-7H,8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid?
4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid has a molecular weight of 443.09 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 28676661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).