2-methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid

C17H17N3O3 — CID 86101456

IUPAC2-methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid
SMILESCc1ccc2nn(-c3ccc(OC(C)(C)C(=O)O)cc3)nc2c1
InChIInChI=1S/C17H17N3O3/c1-11-4-9-14-15(10-11)19-20(18-14)12-5-7-13(8-6-12)23-17(2,3)16(21)22/h4-10H,1-3H3,(H,21,22)
InChIKeyVUXWOYPBQASCMM-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.97
Rot. Bonds4

About 2-methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid

2-methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid (PubChem CID 86101456) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid
PubChem CID86101456
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name2-methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid
SMILESCc1ccc2nn(-c3ccc(OC(C)(C)C(=O)O)cc3)nc2c1
InChIInChI=1S/C17H17N3O3/c1-11-4-9-14-15(10-11)19-20(18-14)12-5-7-13(8-6-12)23-17(2,3)16(21)22/h4-10H,1-3H3,(H,21,22)
InChIKeyVUXWOYPBQASCMM-UHFFFAOYSA-N
XLogP2.97
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic 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-(2H-Benzo[d][1,2,3]triazol-2-yl)-4-methylphenyl acetate
CID 702159
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl phenoxyacetate
CID 1217265
o-Tolyloxy-acetic acid 2-benzotriazol-2-yl-4-methyl-phenyl ester
CID 1548530
2-[4-(Benzotriazol-2-yl)-2,6-dimethyl-phenoxy]-2-methyl-propanoic acid
CID 11948655
2,2-Dimethyl-5-[4-(5-methylbenzotriazol-2-yl)phenoxy]pentanoic acid
CID 122387434
[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]acetic acid
CID 675533
methyl [2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]acetate
CID 1506416
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-(Benzotriazol-2-yl)phenoxy]-2-methyl-propanoic acid
CID 11948654
2-[4-(1-Oxidobenzotriazol-1-ium-2-yl)phenoxy]acetic acid
CID 14360839
3-[4-(Benzotriazol-2-yl)phenoxy]-2,2-dimethyl-propanoic acid
CID 86101398

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid (CID 86101456) is 2-methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid is Cc1ccc2nn(-c3ccc(OC(C)(C)C(=O)O)cc3)nc2c1.
What is the InChIKey of 2-methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid?
The InChIKey is VUXWOYPBQASCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-11-4-9-14-15(10-11)19-20(18-14)12-5-7-13(8-6-12)23-17(2,3)16(21)22/h4-10H,1-3H3,(H,21,22).
What are the key properties of 2-methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid?
2-methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid is sourced from PubChem (CID 86101456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).