ethyl 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate

C26H19Cl2F3N2O3 — CID 59240467

IUPACethyl 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C26H19Cl2F3N2O3/c1-2-35-25(34)18-8-6-16(7-9-18)17-10-12-20(13-11-17)36-15-19-14-23(26(29,30)31)32-33(19)24-21(27)4-3-5-22(24)28/h3-14H,2,15H2,1H3
InChIKeyGSYNAYYRUSJWSG-UHFFFAOYSA-N
MW535.35 g/mol
LogP7.62
Rot. Bonds7

About ethyl 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate

ethyl 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate (PubChem CID 59240467) has the molecular formula C26H19Cl2F3N2O3 and a molecular weight of 535.35 g/mol. Its IUPAC name is ethyl 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate
PubChem CID59240467
Molecular FormulaC26H19Cl2F3N2O3
Molecular Weight535.35 g/mol
Exact Mass534.07
IUPAC Nameethyl 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C26H19Cl2F3N2O3/c1-2-35-25(34)18-8-6-16(7-9-18)17-10-12-20(13-11-17)36-15-19-14-23(26(29,30)31)32-33(19)24-21(27)4-3-5-22(24)28/h3-14H,2,15H2,1H3
InChIKeyGSYNAYYRUSJWSG-UHFFFAOYSA-N
XLogP7.62
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.35
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
The IUPAC name of ethyl 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate (CID 59240467) is ethyl 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
The InChIKey is GSYNAYYRUSJWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2F3N2O3/c1-2-35-25(34)18-8-6-16(7-9-18)17-10-12-20(13-11-17)36-15-19-14-23(26(29,30)31)32-33(19)24-21(27)4-3-5-22(24)28/h3-14H,2,15H2,1H3.
What are the key properties of ethyl 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate?
ethyl 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate has a molecular weight of 535.35 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate is sourced from PubChem (CID 59240467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).