ethyl 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetate

C24H20F3N3O3 — CID 23540837

IUPACethyl 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(Oc1ccc(C)cc1-n1nc2ccccc2n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F3N3O3/c1-3-32-23(31)22(16-9-11-17(12-10-16)24(25,26)27)33-21-13-8-15(2)14-20(21)30-28-18-6-4-5-7-19(18)29-30/h4-14,22H,3H2,1-2H3
InChIKeyKWALDKQQGIQYFJ-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.43
Rot. Bonds6

About ethyl 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetate

ethyl 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 23540837) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is ethyl 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID23540837
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC Nameethyl 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(Oc1ccc(C)cc1-n1nc2ccccc2n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F3N3O3/c1-3-32-23(31)22(16-9-11-17(12-10-16)24(25,26)27)33-21-13-8-15(2)14-20(21)30-28-18-6-4-5-7-19(18)29-30/h4-14,22H,3H2,1-2H3
InChIKeyKWALDKQQGIQYFJ-UHFFFAOYSA-N
XLogP5.43
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetate (CID 23540837) is ethyl 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetate is CCOC(=O)C(Oc1ccc(C)cc1-n1nc2ccccc2n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is KWALDKQQGIQYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c1-3-32-23(31)22(16-9-11-17(12-10-16)24(25,26)27)33-21-13-8-15(2)14-20(21)30-28-18-6-4-5-7-19(18)29-30/h4-14,22H,3H2,1-2H3.
What are the key properties of ethyl 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetate?
ethyl 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 455.44 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 23540837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).