3-[(E)-2-(4-chlorophenyl)ethenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

C26H16Cl2F6N2O — CID 170759555

IUPAC3-[(E)-2-(4-chlorophenyl)ethenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(/C=C/c2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C26H16Cl2F6N2O/c1-36-21(13-22(35-36)26(32,33)34)18-10-6-15(5-2-14-3-8-17(27)9-4-14)23(24(18)37)16-7-11-20(28)19(12-16)25(29,30)31/h2-13,37H,1H3/b5-2+
InChIKeyKTWVZKHLBNCZLF-GORDUTHDSA-N
MW557.32 g/mol
LogP8.97
Rot. Bonds4

About 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

3-[(E)-2-(4-chlorophenyl)ethenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 170759555) has the molecular formula C26H16Cl2F6N2O and a molecular weight of 557.32 g/mol. Its IUPAC name is 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

Compound Name3-[(E)-2-(4-chlorophenyl)ethenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
PubChem CID170759555
Molecular FormulaC26H16Cl2F6N2O
Molecular Weight557.32 g/mol
Exact Mass556.05
IUPAC Name3-[(E)-2-(4-chlorophenyl)ethenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(/C=C/c2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C26H16Cl2F6N2O/c1-36-21(13-22(35-36)26(32,33)34)18-10-6-15(5-2-14-3-8-17(27)9-4-14)23(24(18)37)16-7-11-20(28)19(12-16)25(29,30)31/h2-13,37H,1H3/b5-2+
InChIKeyKTWVZKHLBNCZLF-GORDUTHDSA-N
XLogP8.97
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.32
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The IUPAC name of 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 170759555) is 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The canonical SMILES for 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is Cn1nc(C(F)(F)F)cc1-c1ccc(/C=C/c2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The InChIKey is KTWVZKHLBNCZLF-GORDUTHDSA-N. The full InChI is InChI=1S/C26H16Cl2F6N2O/c1-36-21(13-22(35-36)26(32,33)34)18-10-6-15(5-2-14-3-8-17(27)9-4-14)23(24(18)37)16-7-11-20(28)19(12-16)25(29,30)31/h2-13,37H,1H3/b5-2+.
What are the key properties of 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
3-[(E)-2-(4-chlorophenyl)ethenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 557.32 g/mol, XLogP of 8.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 170759555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).