2-[4-(benzotriazol-2-yl)phenoxy]-2-methylpropanoic acid

C16H15N3O3 — CID 11948654

IUPAC2-[4-(benzotriazol-2-yl)phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(-n2nc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C16H15N3O3/c1-16(2,15(20)21)22-12-9-7-11(8-10-12)19-17-13-5-3-4-6-14(13)18-19/h3-10H,1-2H3,(H,20,21)
InChIKeyWCUNSFSFETWXRR-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.66
Rot. Bonds4

About 2-[4-(benzotriazol-2-yl)phenoxy]-2-methylpropanoic acid

2-[4-(benzotriazol-2-yl)phenoxy]-2-methylpropanoic acid (PubChem CID 11948654) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[4-(benzotriazol-2-yl)phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(benzotriazol-2-yl)phenoxy]-2-methylpropanoic acid
PubChem CID11948654
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-[4-(benzotriazol-2-yl)phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(-n2nc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C16H15N3O3/c1-16(2,15(20)21)22-12-9-7-11(8-10-12)19-17-13-5-3-4-6-14(13)18-19/h3-10H,1-2H3,(H,20,21)
InChIKeyWCUNSFSFETWXRR-UHFFFAOYSA-N
XLogP2.66
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.66
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)phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(benzotriazol-2-yl)phenoxy]-2-methylpropanoic acid (CID 11948654) is 2-[4-(benzotriazol-2-yl)phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(benzotriazol-2-yl)phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(benzotriazol-2-yl)phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(-n2nc3ccccc3n2)cc1)C(=O)O.
What is the InChIKey of 2-[4-(benzotriazol-2-yl)phenoxy]-2-methylpropanoic acid?
The InChIKey is WCUNSFSFETWXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-16(2,15(20)21)22-12-9-7-11(8-10-12)19-17-13-5-3-4-6-14(13)18-19/h3-10H,1-2H3,(H,20,21).
What are the key properties of 2-[4-(benzotriazol-2-yl)phenoxy]-2-methylpropanoic acid?
2-[4-(benzotriazol-2-yl)phenoxy]-2-methylpropanoic acid has a molecular weight of 297.31 g/mol, XLogP of 2.66, 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)phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11948654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).