methyl 2-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate

C22H15ClF3N3O4 — CID 15278953

IUPACmethyl 2-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1-n1nnc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C22H15ClF3N3O4/c1-31-21(30)12-32-20-5-3-2-4-17(20)29-18-11-14(7-8-16(18)27-28-29)33-19-9-6-13(10-15(19)23)22(24,25)26/h2-11H,12H2,1H3
InChIKeyRPXWUWVGFCMTDG-UHFFFAOYSA-N
MW477.83 g/mol
LogP5.44
Rot. Bonds6

About methyl 2-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate

methyl 2-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate (PubChem CID 15278953) has the molecular formula C22H15ClF3N3O4 and a molecular weight of 477.83 g/mol. Its IUPAC name is methyl 2-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate
PubChem CID15278953
Molecular FormulaC22H15ClF3N3O4
Molecular Weight477.83 g/mol
Exact Mass477.07
IUPAC Namemethyl 2-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1-n1nnc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C22H15ClF3N3O4/c1-31-21(30)12-32-20-5-3-2-4-17(20)29-18-11-14(7-8-16(18)27-28-29)33-19-9-6-13(10-15(19)23)22(24,25)26/h2-11H,12H2,1H3
InChIKeyRPXWUWVGFCMTDG-UHFFFAOYSA-N
XLogP5.44
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.83
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate (CID 15278953) is methyl 2-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate is COC(=O)COc1ccccc1-n1nnc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of methyl 2-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate?
The InChIKey is RPXWUWVGFCMTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O4/c1-31-21(30)12-32-20-5-3-2-4-17(20)29-18-11-14(7-8-16(18)27-28-29)33-19-9-6-13(10-15(19)23)22(24,25)26/h2-11H,12H2,1H3.
What are the key properties of methyl 2-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate?
methyl 2-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate has a molecular weight of 477.83 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[6-[2-chloro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate is sourced from PubChem (CID 15278953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).