ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate

C23H17BrF3N3O3 — CID 23540822

IUPACethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate
SMILESCCOC(=O)C(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)c1ccc(Br)cc1
InChIInChI=1S/C23H17BrF3N3O3/c1-2-32-22(31)21(14-7-10-16(24)11-8-14)33-20-12-9-15(23(25,26)27)13-19(20)30-28-17-5-3-4-6-18(17)29-30/h3-13,21H,2H2,1H3
InChIKeyIEWJGQNOKCYEPO-UHFFFAOYSA-N
MW520.31 g/mol
LogP5.89
Rot. Bonds6

About ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate

ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate (PubChem CID 23540822) has the molecular formula C23H17BrF3N3O3 and a molecular weight of 520.31 g/mol. Its IUPAC name is ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate
PubChem CID23540822
Molecular FormulaC23H17BrF3N3O3
Molecular Weight520.31 g/mol
Exact Mass519.04
IUPAC Nameethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate
SMILESCCOC(=O)C(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)c1ccc(Br)cc1
InChIInChI=1S/C23H17BrF3N3O3/c1-2-32-22(31)21(14-7-10-16(24)11-8-14)33-20-12-9-15(23(25,26)27)13-19(20)30-28-17-5-3-4-6-18(17)29-30/h3-13,21H,2H2,1H3
InChIKeyIEWJGQNOKCYEPO-UHFFFAOYSA-N
XLogP5.89
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.31
LogP ≤ 55.89
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-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate?
The IUPAC name of ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate (CID 23540822) is ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate.
What is the SMILES notation for ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate?
The canonical SMILES for ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate is CCOC(=O)C(Oc1ccc(C(F)(F)F)cc1-n1nc2ccccc2n1)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate?
The InChIKey is IEWJGQNOKCYEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF3N3O3/c1-2-32-22(31)21(14-7-10-16(24)11-8-14)33-20-12-9-15(23(25,26)27)13-19(20)30-28-17-5-3-4-6-18(17)29-30/h3-13,21H,2H2,1H3.
What are the key properties of ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate?
ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate has a molecular weight of 520.31 g/mol, XLogP of 5.89, 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-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate is sourced from PubChem (CID 23540822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).