5-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid

C19H21N3O3 — CID 86101399

IUPAC5-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCOc1ccc(-n2nc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C19H21N3O3/c1-19(2,18(23)24)12-5-13-25-15-10-8-14(9-11-15)22-20-16-6-3-4-7-17(16)21-22/h3-4,6-11H,5,12-13H2,1-2H3,(H,23,24)
InChIKeyARWNEOCIVDVVNN-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.69
Rot. Bonds7

About 5-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid

5-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid (PubChem CID 86101399) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 5-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid
PubChem CID86101399
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name5-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCOc1ccc(-n2nc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C19H21N3O3/c1-19(2,18(23)24)12-5-13-25-15-10-8-14(9-11-15)22-20-16-6-3-4-7-17(16)21-22/h3-4,6-11H,5,12-13H2,1-2H3,(H,23,24)
InChIKeyARWNEOCIVDVVNN-UHFFFAOYSA-N
XLogP3.69
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2,2-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
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
3-[4-(5-Methoxybenzotriazol-2-yl)phenoxy]-2,2-dimethyl-propanoic acid
CID 127035748
(2R)-2-[4-(benzotriazol-2-yl)phenoxy]propanoic acid
CID 127036677

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid (CID 86101399) is 5-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid is CC(C)(CCCOc1ccc(-n2nc3ccccc3n2)cc1)C(=O)O.
What is the InChIKey of 5-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid?
The InChIKey is ARWNEOCIVDVVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-19(2,18(23)24)12-5-13-25-15-10-8-14(9-11-15)22-20-16-6-3-4-7-17(16)21-22/h3-4,6-11H,5,12-13H2,1-2H3,(H,23,24).
What are the key properties of 5-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid?
5-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid has a molecular weight of 339.40 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzotriazol-2-yl)phenoxy]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 86101399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).