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

C18H19N3O4 — CID 127035748

IUPAC3-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid
SMILESCOc1ccc2nn(-c3ccc(OCC(C)(C)C(=O)O)cc3)nc2c1
InChIInChI=1S/C18H19N3O4/c1-18(2,17(22)23)11-25-13-6-4-12(5-7-13)21-19-15-9-8-14(24-3)10-16(15)20-21/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyYXRZQFQUJGBAKQ-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.92
Rot. Bonds6

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

3-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 127035748) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid
PubChem CID127035748
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name3-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid
SMILESCOc1ccc2nn(-c3ccc(OCC(C)(C)C(=O)O)cc3)nc2c1
InChIInChI=1S/C18H19N3O4/c1-18(2,17(22)23)11-25-13-6-4-12(5-7-13)21-19-15-9-8-14(24-3)10-16(15)20-21/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyYXRZQFQUJGBAKQ-UHFFFAOYSA-N
XLogP2.92
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-Dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid
CID 122387434
1H-Benzotriazole, 6-(pentyloxy)-, sodium salt (1:1)
CID 44149240
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
3-[4-(Benzotriazol-2-yl)phenoxy]-2,2-dimethyl-propanoic acid
CID 86101398
(2S)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid
CID 127035549
2-[4-(5-Methoxybenzotriazol-2-yl)phenoxy]-2-methyl-propanoic acid
CID 127035747
(2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid
CID 127036677
2-(4-Methoxyphenyl)benzotriazol-5-ol
CID 135452697

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid (CID 127035748) is 3-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid is COc1ccc2nn(-c3ccc(OCC(C)(C)C(=O)O)cc3)nc2c1.
What is the InChIKey of 3-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is YXRZQFQUJGBAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-18(2,17(22)23)11-25-13-6-4-12(5-7-13)21-19-15-9-8-14(24-3)10-16(15)20-21/h4-10H,11H2,1-3H3,(H,22,23).
What are the key properties of 3-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid?
3-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 341.37 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 127035748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).