2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylmethoxyphenol

C25H17ClF6N2O2 — CID 155398832

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylmethoxyphenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccccc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H17ClF6N2O2/c1-34-19(12-21(33-34)25(30,31)32)16-8-10-20(36-13-14-5-3-2-4-6-14)22(23(16)35)15-7-9-18(26)17(11-15)24(27,28)29/h2-12,35H,13H2,1H3
InChIKeyJYOMNHDZRXPNBJ-UHFFFAOYSA-N
MW526.86 g/mol
LogP7.73
Rot. Bonds5

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylmethoxyphenol

2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylmethoxyphenol (PubChem CID 155398832) has the molecular formula C25H17ClF6N2O2 and a molecular weight of 526.86 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylmethoxyphenol.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylmethoxyphenol
PubChem CID155398832
Molecular FormulaC25H17ClF6N2O2
Molecular Weight526.86 g/mol
Exact Mass526.09
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylmethoxyphenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccccc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H17ClF6N2O2/c1-34-19(12-21(33-34)25(30,31)32)16-8-10-20(36-13-14-5-3-2-4-6-14)22(23(16)35)15-7-9-18(26)17(11-15)24(27,28)29/h2-12,35H,13H2,1H3
InChIKeyJYOMNHDZRXPNBJ-UHFFFAOYSA-N
XLogP7.73
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.86
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylmethoxyphenol?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylmethoxyphenol (CID 155398832) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylmethoxyphenol.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylmethoxyphenol?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylmethoxyphenol is Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccccc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylmethoxyphenol?
The InChIKey is JYOMNHDZRXPNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF6N2O2/c1-34-19(12-21(33-34)25(30,31)32)16-8-10-20(36-13-14-5-3-2-4-6-14)22(23(16)35)15-7-9-18(26)17(11-15)24(27,28)29/h2-12,35H,13H2,1H3.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylmethoxyphenol?
2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylmethoxyphenol has a molecular weight of 526.86 g/mol, XLogP of 7.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylmethoxyphenol is sourced from PubChem (CID 155398832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).