3-[2-(2-bromophenoxy)propanoylamino]benzoic acid

C16H14BrNO4 — CID 17341904

IUPAC3-[2-(2-bromophenoxy)propanoylamino]benzoic acid
SMILESCC(Oc1ccccc1Br)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H14BrNO4/c1-10(22-14-8-3-2-7-13(14)17)15(19)18-12-6-4-5-11(9-12)16(20)21/h2-10H,1H3,(H,18,19)(H,20,21)
InChIKeyGPZOCGQYVQJJPU-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.55
Rot. Bonds5

About 3-[2-(2-bromophenoxy)propanoylamino]benzoic acid

3-[2-(2-bromophenoxy)propanoylamino]benzoic acid (PubChem CID 17341904) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is 3-[2-(2-bromophenoxy)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-bromophenoxy)propanoylamino]benzoic acid
PubChem CID17341904
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name3-[2-(2-bromophenoxy)propanoylamino]benzoic acid
SMILESCC(Oc1ccccc1Br)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H14BrNO4/c1-10(22-14-8-3-2-7-13(14)17)15(19)18-12-6-4-5-11(9-12)16(20)21/h2-10H,1H3,(H,18,19)(H,20,21)
InChIKeyGPZOCGQYVQJJPU-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-bromophenoxy)-N-phenylpropanamide
CID 7394881
2-(2-bromophenoxy)-N-(3-hydroxyphenyl)propanamide
CID 6472883
(2R)-2-(2-bromophenoxy)-N-(3-hydroxyphenyl)propanamide
CID 40639361
3-[[(2R)-2-phenoxypropanoyl]amino]benzoic acid
CID 974931
4-[2-(2-bromophenoxy)propanoylamino]benzamide
CID 84603766
2-(2-bromophenoxy)-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 84603772
2-(2-bromophenoxy)-N-(4-methylphenyl)propanamide
CID 112777983
N-(3-bromophenyl)-2-(2-methoxyphenoxy)propanamide
CID 17252166
3-[2-(4-chlorophenoxy)propanoylamino]benzoic acid
CID 19176856
(2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide
CID 1019898
N-tert-butyl-3-[2-(2-methylphenoxy)propanoylamino]benzamide
CID 43887288
3-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N,N-dimethylbenzamide
CID 17231884

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromophenoxy)propanoylamino]benzoic acid?
The IUPAC name of 3-[2-(2-bromophenoxy)propanoylamino]benzoic acid (CID 17341904) is 3-[2-(2-bromophenoxy)propanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-(2-bromophenoxy)propanoylamino]benzoic acid?
The canonical SMILES for 3-[2-(2-bromophenoxy)propanoylamino]benzoic acid is CC(Oc1ccccc1Br)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(2-bromophenoxy)propanoylamino]benzoic acid?
The InChIKey is GPZOCGQYVQJJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-10(22-14-8-3-2-7-13(14)17)15(19)18-12-6-4-5-11(9-12)16(20)21/h2-10H,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[2-(2-bromophenoxy)propanoylamino]benzoic acid?
3-[2-(2-bromophenoxy)propanoylamino]benzoic acid has a molecular weight of 364.20 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromophenoxy)propanoylamino]benzoic acid is sourced from PubChem (CID 17341904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).