2-[4-(benzotriazol-2-yl)-2,6-dimethylphenoxy]-2-methylpropanoic acid

C18H19N3O3 — CID 11948655

IUPAC2-[4-(benzotriazol-2-yl)-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(-n2nc3ccccc3n2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C18H19N3O3/c1-11-9-13(21-19-14-7-5-6-8-15(14)20-21)10-12(2)16(11)24-18(3,4)17(22)23/h5-10H,1-4H3,(H,22,23)
InChIKeyKDHUMJSOJREBAZ-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.28
Rot. Bonds4

About 2-[4-(benzotriazol-2-yl)-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-(benzotriazol-2-yl)-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 11948655) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[4-(benzotriazol-2-yl)-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(benzotriazol-2-yl)-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID11948655
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-[4-(benzotriazol-2-yl)-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(-n2nc3ccccc3n2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C18H19N3O3/c1-11-9-13(21-19-14-7-5-6-8-15(14)20-21)10-12(2)16(11)24-18(3,4)17(22)23/h5-10H,1-4H3,(H,22,23)
InChIKeyKDHUMJSOJREBAZ-UHFFFAOYSA-N
XLogP3.28
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzotriazol-2-yl)-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(benzotriazol-2-yl)-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 11948655) is 2-[4-(benzotriazol-2-yl)-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(benzotriazol-2-yl)-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(benzotriazol-2-yl)-2,6-dimethylphenoxy]-2-methylpropanoic acid is Cc1cc(-n2nc3ccccc3n2)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-(benzotriazol-2-yl)-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is KDHUMJSOJREBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-11-9-13(21-19-14-7-5-6-8-15(14)20-21)10-12(2)16(11)24-18(3,4)17(22)23/h5-10H,1-4H3,(H,22,23).
What are the key properties of 2-[4-(benzotriazol-2-yl)-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-(benzotriazol-2-yl)-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 325.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzotriazol-2-yl)-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11948655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).