2-[2-(benzotriazol-2-yl)-4-fluorophenoxy]-2-phenylacetic acid

C20H14FN3O3 — CID 23540598

IUPAC2-[2-(benzotriazol-2-yl)-4-fluorophenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1ccc(F)cc1-n1nc2ccccc2n1)c1ccccc1
InChIInChI=1S/C20H14FN3O3/c21-14-10-11-18(27-19(20(25)26)13-6-2-1-3-7-13)17(12-14)24-22-15-8-4-5-9-16(15)23-24/h1-12,19H,(H,25,26)
InChIKeyUASQRACDKSNGIE-UHFFFAOYSA-N
MW363.35 g/mol
LogP3.76
Rot. Bonds5

About 2-[2-(benzotriazol-2-yl)-4-fluorophenoxy]-2-phenylacetic acid

2-[2-(benzotriazol-2-yl)-4-fluorophenoxy]-2-phenylacetic acid (PubChem CID 23540598) has the molecular formula C20H14FN3O3 and a molecular weight of 363.35 g/mol. Its IUPAC name is 2-[2-(benzotriazol-2-yl)-4-fluorophenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[2-(benzotriazol-2-yl)-4-fluorophenoxy]-2-phenylacetic acid
PubChem CID23540598
Molecular FormulaC20H14FN3O3
Molecular Weight363.35 g/mol
Exact Mass363.10
IUPAC Name2-[2-(benzotriazol-2-yl)-4-fluorophenoxy]-2-phenylacetic acid
SMILESO=C(O)C(Oc1ccc(F)cc1-n1nc2ccccc2n1)c1ccccc1
InChIInChI=1S/C20H14FN3O3/c21-14-10-11-18(27-19(20(25)26)13-6-2-1-3-7-13)17(12-14)24-22-15-8-4-5-9-16(15)23-24/h1-12,19H,(H,25,26)
InChIKeyUASQRACDKSNGIE-UHFFFAOYSA-N
XLogP3.76
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzotriazol-2-yl)-4-fluorophenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[2-(benzotriazol-2-yl)-4-fluorophenoxy]-2-phenylacetic acid (CID 23540598) is 2-[2-(benzotriazol-2-yl)-4-fluorophenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[2-(benzotriazol-2-yl)-4-fluorophenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[2-(benzotriazol-2-yl)-4-fluorophenoxy]-2-phenylacetic acid is O=C(O)C(Oc1ccc(F)cc1-n1nc2ccccc2n1)c1ccccc1.
What is the InChIKey of 2-[2-(benzotriazol-2-yl)-4-fluorophenoxy]-2-phenylacetic acid?
The InChIKey is UASQRACDKSNGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O3/c21-14-10-11-18(27-19(20(25)26)13-6-2-1-3-7-13)17(12-14)24-22-15-8-4-5-9-16(15)23-24/h1-12,19H,(H,25,26).
What are the key properties of 2-[2-(benzotriazol-2-yl)-4-fluorophenoxy]-2-phenylacetic acid?
2-[2-(benzotriazol-2-yl)-4-fluorophenoxy]-2-phenylacetic acid has a molecular weight of 363.35 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzotriazol-2-yl)-4-fluorophenoxy]-2-phenylacetic acid is sourced from PubChem (CID 23540598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).