2,2-dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid

C18H19N3O3 — CID 127034829

IUPAC2,2-dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid
SMILESCc1ccc2nn(-c3ccc(OCC(C)(C)C(=O)O)cc3)nc2c1
InChIInChI=1S/C18H19N3O3/c1-12-4-9-15-16(10-12)20-21(19-15)13-5-7-14(8-6-13)24-11-18(2,3)17(22)23/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyALQPPDRCXWVPJF-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.22
Rot. Bonds5

About 2,2-dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid

2,2-dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid (PubChem CID 127034829) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid
PubChem CID127034829
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2,2-dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid
SMILESCc1ccc2nn(-c3ccc(OCC(C)(C)C(=O)O)cc3)nc2c1
InChIInChI=1S/C18H19N3O3/c1-12-4-9-15-16(10-12)20-21(19-15)13-5-7-14(8-6-13)24-11-18(2,3)17(22)23/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyALQPPDRCXWVPJF-UHFFFAOYSA-N
XLogP3.22
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2H-Benzo[d][1,2,3]triazol-2-yl)-4-methylphenyl acetate
CID 702159
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
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
2-(4-Methoxyphenyl)-5-(trifluoromethyl)benzotriazole
CID 127035090

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid (CID 127034829) is 2,2-dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid is Cc1ccc2nn(-c3ccc(OCC(C)(C)C(=O)O)cc3)nc2c1.
What is the InChIKey of 2,2-dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid?
The InChIKey is ALQPPDRCXWVPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-12-4-9-15-16(10-12)20-21(19-15)13-5-7-14(8-6-13)24-11-18(2,3)17(22)23/h4-10H,11H2,1-3H3,(H,22,23).
What are the key properties of 2,2-dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid?
2,2-dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid has a molecular weight of 325.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-(5-methylbenzotriazol-2-yl)phenoxy]propanoic acid is sourced from PubChem (CID 127034829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).