4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]phenol

C23H16ClF3N2O3 — CID 57458214

IUPAC4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]phenol
SMILESOc1ccc(Oc2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C23H16ClF3N2O3/c24-20-3-1-2-4-21(20)29-15(13-22(28-29)23(25,26)27)14-31-17-9-11-19(12-10-17)32-18-7-5-16(30)6-8-18/h1-13,30H,14H2
InChIKeyBKOZMTOTMLUKIX-UHFFFAOYSA-N
MW460.84 g/mol
LogP6.62
Rot. Bonds6

About 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]phenol

4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]phenol (PubChem CID 57458214) has the molecular formula C23H16ClF3N2O3 and a molecular weight of 460.84 g/mol. Its IUPAC name is 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]phenol.

Molecular Properties

Compound Name4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]phenol
PubChem CID57458214
Molecular FormulaC23H16ClF3N2O3
Molecular Weight460.84 g/mol
Exact Mass460.08
IUPAC Name4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]phenol
SMILESOc1ccc(Oc2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C23H16ClF3N2O3/c24-20-3-1-2-4-21(20)29-15(13-22(28-29)23(25,26)27)14-31-17-9-11-19(12-10-17)32-18-7-5-16(30)6-8-18/h1-13,30H,14H2
InChIKeyBKOZMTOTMLUKIX-UHFFFAOYSA-N
XLogP6.62
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]phenol?
The IUPAC name of 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]phenol (CID 57458214) is 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]phenol.
What is the SMILES notation for 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]phenol?
The canonical SMILES for 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]phenol is Oc1ccc(Oc2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1.
What is the InChIKey of 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]phenol?
The InChIKey is BKOZMTOTMLUKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O3/c24-20-3-1-2-4-21(20)29-15(13-22(28-29)23(25,26)27)14-31-17-9-11-19(12-10-17)32-18-7-5-16(30)6-8-18/h1-13,30H,14H2.
What are the key properties of 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]phenol?
4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]phenol has a molecular weight of 460.84 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenoxy]phenol is sourced from PubChem (CID 57458214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).