3-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid

C17H17N3O3 — CID 86101398

IUPAC3-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(-n2nc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C17H17N3O3/c1-17(2,16(21)22)11-23-13-9-7-12(8-10-13)20-18-14-5-3-4-6-15(14)19-20/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyLWEDNZXYHZOKNT-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.91
Rot. Bonds5

About 3-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid

3-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 86101398) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid
PubChem CID86101398
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(-n2nc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C17H17N3O3/c1-17(2,16(21)22)11-23-13-9-7-12(8-10-13)20-18-14-5-3-4-6-15(14)19-20/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyLWEDNZXYHZOKNT-UHFFFAOYSA-N
XLogP2.91
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-Dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid
CID 122387434
5-[4-(5-Chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethyl-pentanoic acid
CID 127035749
2-(4-Methoxyphenyl)benzotriazole
CID 658624
5-[4-(Benzotriazol-2-yl)phenoxy]-2,2-dimethyl-pentanoic acid
CID 86101399
2,2-Dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid
CID 127034829
3-[4-(5-Chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethyl-propanoic acid
CID 127035012
5-[4-(5-Methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethyl-pentanoic acid
CID 127035400
2-[4-(Benzotriazol-2-yl)phenoxy]-2-methyl-propanoic acid
CID 11948654
2-[4-(1-Oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid
CID 14360839
2-Methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid
CID 86101456
(2S)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid
CID 127035549
2-[4-(5-Methoxybenzotriazol-2-yl)phenoxy]-2-methyl-propanoic acid
CID 127035747

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid (CID 86101398) is 3-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid is CC(C)(COc1ccc(-n2nc3ccccc3n2)cc1)C(=O)O.
What is the InChIKey of 3-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is LWEDNZXYHZOKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-17(2,16(21)22)11-23-13-9-7-12(8-10-13)20-18-14-5-3-4-6-15(14)19-20/h3-10H,11H2,1-2H3,(H,21,22).
What are the key properties of 3-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid?
3-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 86101398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).