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

C26H18Cl2F6N2O2 — CID 155402333

IUPAC3-[1-(4-chlorophenyl)ethoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
SMILESCC(Oc1ccc(-c2cc(C(F)(F)F)n(C)n2)c(O)c1-c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C26H18Cl2F6N2O2/c1-13(14-3-6-16(27)7-4-14)38-21-10-8-17(20-12-22(26(32,33)34)36(2)35-20)24(37)23(21)15-5-9-19(28)18(11-15)25(29,30)31/h3-13,37H,1-2H3
InChIKeyCCTYMWNTZXJBCM-UHFFFAOYSA-N
MW575.34 g/mol
LogP8.94
Rot. Bonds5

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

3-[1-(4-chlorophenyl)ethoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol (PubChem CID 155402333) has the molecular formula C26H18Cl2F6N2O2 and a molecular weight of 575.34 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)ethoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)ethoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
PubChem CID155402333
Molecular FormulaC26H18Cl2F6N2O2
Molecular Weight575.34 g/mol
Exact Mass574.06
IUPAC Name3-[1-(4-chlorophenyl)ethoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
SMILESCC(Oc1ccc(-c2cc(C(F)(F)F)n(C)n2)c(O)c1-c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C26H18Cl2F6N2O2/c1-13(14-3-6-16(27)7-4-14)38-21-10-8-17(20-12-22(26(32,33)34)36(2)35-20)24(37)23(21)15-5-9-19(28)18(11-15)25(29,30)31/h3-13,37H,1-2H3
InChIKeyCCTYMWNTZXJBCM-UHFFFAOYSA-N
XLogP8.94
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.34
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)ethoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The IUPAC name of 3-[1-(4-chlorophenyl)ethoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol (CID 155402333) is 3-[1-(4-chlorophenyl)ethoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol.
What is the SMILES notation for 3-[1-(4-chlorophenyl)ethoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The canonical SMILES for 3-[1-(4-chlorophenyl)ethoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol is CC(Oc1ccc(-c2cc(C(F)(F)F)n(C)n2)c(O)c1-c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)ethoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The InChIKey is CCTYMWNTZXJBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2F6N2O2/c1-13(14-3-6-16(27)7-4-14)38-21-10-8-17(20-12-22(26(32,33)34)36(2)35-20)24(37)23(21)15-5-9-19(28)18(11-15)25(29,30)31/h3-13,37H,1-2H3.
What are the key properties of 3-[1-(4-chlorophenyl)ethoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
3-[1-(4-chlorophenyl)ethoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol has a molecular weight of 575.34 g/mol, XLogP of 8.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)ethoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol is sourced from PubChem (CID 155402333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).