2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzoic acid

C15H10Cl3NO4 — CID 11394724

IUPAC2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzoic acid
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H10Cl3NO4/c16-9-5-11(18)13(6-10(9)17)23-7-14(20)19-12-4-2-1-3-8(12)15(21)22/h1-6H,7H2,(H,19,20)(H,21,22)
InChIKeyGBSUGFRFOZLVIA-UHFFFAOYSA-N
MW374.61 g/mol
LogP4.36
Rot. Bonds5

About 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzoic acid

2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzoic acid (PubChem CID 11394724) has the molecular formula C15H10Cl3NO4 and a molecular weight of 374.61 g/mol. Its IUPAC name is 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzoic acid
PubChem CID11394724
Molecular FormulaC15H10Cl3NO4
Molecular Weight374.61 g/mol
Exact Mass372.97
IUPAC Name2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzoic acid
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccccc1C(=O)O
InChIInChI=1S/C15H10Cl3NO4/c16-9-5-11(18)13(6-10(9)17)23-7-14(20)19-12-4-2-1-3-8(12)15(21)22/h1-6H,7H2,(H,19,20)(H,21,22)
InChIKeyGBSUGFRFOZLVIA-UHFFFAOYSA-N
XLogP4.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.61
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzoic acid (CID 11394724) is 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzoic acid is O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzoic acid?
The InChIKey is GBSUGFRFOZLVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3NO4/c16-9-5-11(18)13(6-10(9)17)23-7-14(20)19-12-4-2-1-3-8(12)15(21)22/h1-6H,7H2,(H,19,20)(H,21,22).
What are the key properties of 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzoic acid?
2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzoic acid has a molecular weight of 374.61 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 11394724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).