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

C16H14BrNO4 — CID 978675

IUPAC2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid
SMILESCc1ccc(OCC(=O)Nc2ccccc2C(=O)O)c(Br)c1
InChIInChI=1S/C16H14BrNO4/c1-10-6-7-14(12(17)8-10)22-9-15(19)18-13-5-3-2-4-11(13)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyPGLZNEUYNMYWJS-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.47
Rot. Bonds5

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

2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid (PubChem CID 978675) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid
PubChem CID978675
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid
SMILESCc1ccc(OCC(=O)Nc2ccccc2C(=O)O)c(Br)c1
InChIInChI=1S/C16H14BrNO4/c1-10-6-7-14(12(17)8-10)22-9-15(19)18-13-5-3-2-4-11(13)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyPGLZNEUYNMYWJS-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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid (CID 978675) is 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid is Cc1ccc(OCC(=O)Nc2ccccc2C(=O)O)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid?
The InChIKey is PGLZNEUYNMYWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-10-6-7-14(12(17)8-10)22-9-15(19)18-13-5-3-2-4-11(13)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid?
2-[[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 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 978675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).