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

C23H16ClF4N3O4 — CID 15278951

IUPACmethyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccccc1-n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C23H16ClF4N3O4/c1-12(22(32)33-2)34-20-6-4-3-5-18(20)31-19-11-14(7-8-17(19)29-30-31)35-21-15(24)9-13(10-16(21)25)23(26,27)28/h3-12H,1-2H3
InChIKeyXHZIQOIYXQZPNX-UHFFFAOYSA-N
MW509.84 g/mol
LogP5.96
Rot. Bonds6

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

methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]propanoate (PubChem CID 15278951) has the molecular formula C23H16ClF4N3O4 and a molecular weight of 509.84 g/mol. Its IUPAC name is methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]propanoate
PubChem CID15278951
Molecular FormulaC23H16ClF4N3O4
Molecular Weight509.84 g/mol
Exact Mass509.08
IUPAC Namemethyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccccc1-n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C23H16ClF4N3O4/c1-12(22(32)33-2)34-20-6-4-3-5-18(20)31-19-11-14(7-8-17(19)29-30-31)35-21-15(24)9-13(10-16(21)25)23(26,27)28/h3-12H,1-2H3
InChIKeyXHZIQOIYXQZPNX-UHFFFAOYSA-N
XLogP5.96
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.84
LogP ≤ 55.96
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]propanoate?
The IUPAC name of methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]propanoate (CID 15278951) is methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]propanoate?
The canonical SMILES for methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]propanoate is COC(=O)C(C)Oc1ccccc1-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]propanoate?
The InChIKey is XHZIQOIYXQZPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N3O4/c1-12(22(32)33-2)34-20-6-4-3-5-18(20)31-19-11-14(7-8-17(19)29-30-31)35-21-15(24)9-13(10-16(21)25)23(26,27)28/h3-12H,1-2H3.
What are the key properties of methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]propanoate?
methyl 2-[2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]benzotriazol-1-yl]phenoxy]propanoate has a molecular weight of 509.84 g/mol, XLogP of 5.96, 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]propanoate is sourced from PubChem (CID 15278951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).