3-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid

C17H16ClN3O3 — CID 127035012

IUPAC3-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(-n2nc3ccc(Cl)cc3n2)cc1)C(=O)O
InChIInChI=1S/C17H16ClN3O3/c1-17(2,16(22)23)10-24-13-6-4-12(5-7-13)21-19-14-8-3-11(18)9-15(14)20-21/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyKMCBYVOCWMEWNW-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.56
Rot. Bonds5

About 3-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid

3-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 127035012) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 3-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid
PubChem CID127035012
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name3-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(-n2nc3ccc(Cl)cc3n2)cc1)C(=O)O
InChIInChI=1S/C17H16ClN3O3/c1-17(2,16(22)23)10-24-13-6-4-12(5-7-13)21-19-14-8-3-11(18)9-15(14)20-21/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyKMCBYVOCWMEWNW-UHFFFAOYSA-N
XLogP3.56
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(5-Chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethyl-pentanoic acid
CID 127035749
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
2-[4-(6-Chloro-1-oxido-benzotriazol-1-ium-2-yl)phenoxy]acetic acid
CID 14360840
3-[4-(Benzotriazol-2-yl)phenoxy]-2,2-dimethyl-propanoic acid
CID 86101398
2-[4-(5-Chlorobenzotriazol-2-yl)phenoxy]-2-methyl-propanoic acid
CID 86101451
5,6-Dichloro-2-(4-methoxyphenyl)benzotriazole
CID 127035173
3-[4-(5-Methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethyl-propanoic acid
CID 127035748
2-(5-Chlorobenzotriazol-2-yl)-5-propoxyphenol
CID 20187128
2-(5-Chlorobenzotriazol-2-yl)-5-ethoxyphenol
CID 20187130
[4-(5-Chlorobenzotriazol-2-yl)-3-hydroxyphenyl] prop-2-enoate
CID 20481879
[4-(5-Chlorobenzotriazol-2-yl)-3-hydroxyphenyl] 2-methylprop-2-enoate
CID 20481880

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid (CID 127035012) is 3-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid is CC(C)(COc1ccc(-n2nc3ccc(Cl)cc3n2)cc1)C(=O)O.
What is the InChIKey of 3-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is KMCBYVOCWMEWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-17(2,16(22)23)10-24-13-6-4-12(5-7-13)21-19-14-8-3-11(18)9-15(14)20-21/h3-9H,10H2,1-2H3,(H,22,23).
What are the key properties of 3-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid?
3-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 345.79 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chlorobenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 127035012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).