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

C22H14ClF4N3O4 — CID 15278943

IUPACmethyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1-n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C22H14ClF4N3O4/c1-32-20(31)11-33-19-5-3-2-4-17(19)30-18-10-13(6-7-16(18)28-29-30)34-21-14(23)8-12(9-15(21)24)22(25,26)27/h2-10H,11H2,1H3
InChIKeyVCEUGQISAJYHTQ-UHFFFAOYSA-N
MW495.82 g/mol
LogP5.58
Rot. Bonds6

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

methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate (PubChem CID 15278943) has the molecular formula C22H14ClF4N3O4 and a molecular weight of 495.82 g/mol. Its IUPAC name is methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate
PubChem CID15278943
Molecular FormulaC22H14ClF4N3O4
Molecular Weight495.82 g/mol
Exact Mass495.06
IUPAC Namemethyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1-n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C22H14ClF4N3O4/c1-32-20(31)11-33-19-5-3-2-4-17(19)30-18-10-13(6-7-16(18)28-29-30)34-21-14(23)8-12(9-15(21)24)22(25,26)27/h2-10H,11H2,1H3
InChIKeyVCEUGQISAJYHTQ-UHFFFAOYSA-N
XLogP5.58
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.82
LogP ≤ 55.58
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-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate (CID 15278943) is methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate is COC(=O)COc1ccccc1-n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate?
The InChIKey is VCEUGQISAJYHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N3O4/c1-32-20(31)11-33-19-5-3-2-4-17(19)30-18-10-13(6-7-16(18)28-29-30)34-21-14(23)8-12(9-15(21)24)22(25,26)27/h2-10H,11H2,1H3.
What are the key properties of methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate?
methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate has a molecular weight of 495.82 g/mol, XLogP of 5.58, 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-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]acetate is sourced from PubChem (CID 15278943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).