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

C25H16Cl2F6N2O2 — CID 155402443

IUPAC3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(COc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H16Cl2F6N2O2/c1-35-20(11-21(34-35)25(31,32)33)17-8-2-14(12-37-16-6-4-15(26)5-7-16)22(23(17)36)13-3-9-19(27)18(10-13)24(28,29)30/h2-11,36H,12H2,1H3
InChIKeyUYRMPBCTCDXGBG-UHFFFAOYSA-N
MW561.31 g/mol
LogP8.38
Rot. Bonds5

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

3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 155402443) has the molecular formula C25H16Cl2F6N2O2 and a molecular weight of 561.31 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
PubChem CID155402443
Molecular FormulaC25H16Cl2F6N2O2
Molecular Weight561.31 g/mol
Exact Mass560.05
IUPAC Name3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(COc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H16Cl2F6N2O2/c1-35-20(11-21(34-35)25(31,32)33)17-8-2-14(12-37-16-6-4-15(26)5-7-16)22(23(17)36)13-3-9-19(27)18(10-13)24(28,29)30/h2-11,36H,12H2,1H3
InChIKeyUYRMPBCTCDXGBG-UHFFFAOYSA-N
XLogP8.38
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.31
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 155402443) is 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is Cn1nc(C(F)(F)F)cc1-c1ccc(COc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The InChIKey is UYRMPBCTCDXGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F6N2O2/c1-35-20(11-21(34-35)25(31,32)33)17-8-2-14(12-37-16-6-4-15(26)5-7-16)22(23(17)36)13-3-9-19(27)18(10-13)24(28,29)30/h2-11,36H,12H2,1H3.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 561.31 g/mol, XLogP of 8.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 155402443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).