3-(2,5-dichlorophenoxy)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one

C19H12Cl2F3NO2 — CID 12879389

IUPAC3-(2,5-dichlorophenoxy)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESCn1cc(Oc2cc(Cl)ccc2Cl)c(=O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H12Cl2F3NO2/c1-25-9-14(11-3-2-4-12(7-11)19(22,23)24)18(26)17(10-25)27-16-8-13(20)5-6-15(16)21/h2-10H,1H3
InChIKeyZKYJSUFRSLIXPD-UHFFFAOYSA-N
MW414.21 g/mol
LogP6.17
Rot. Bonds3

About 3-(2,5-dichlorophenoxy)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one

3-(2,5-dichlorophenoxy)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one (PubChem CID 12879389) has the molecular formula C19H12Cl2F3NO2 and a molecular weight of 414.21 g/mol. Its IUPAC name is 3-(2,5-dichlorophenoxy)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one.

Molecular Properties

Compound Name3-(2,5-dichlorophenoxy)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
PubChem CID12879389
Molecular FormulaC19H12Cl2F3NO2
Molecular Weight414.21 g/mol
Exact Mass413.02
IUPAC Name3-(2,5-dichlorophenoxy)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESCn1cc(Oc2cc(Cl)ccc2Cl)c(=O)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H12Cl2F3NO2/c1-25-9-14(11-3-2-4-12(7-11)19(22,23)24)18(26)17(10-25)27-16-8-13(20)5-6-15(16)21/h2-10H,1H3
InChIKeyZKYJSUFRSLIXPD-UHFFFAOYSA-N
XLogP6.17
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.21
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenoxy)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
The IUPAC name of 3-(2,5-dichlorophenoxy)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one (CID 12879389) is 3-(2,5-dichlorophenoxy)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one.
What is the SMILES notation for 3-(2,5-dichlorophenoxy)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
The canonical SMILES for 3-(2,5-dichlorophenoxy)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one is Cn1cc(Oc2cc(Cl)ccc2Cl)c(=O)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-(2,5-dichlorophenoxy)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
The InChIKey is ZKYJSUFRSLIXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3NO2/c1-25-9-14(11-3-2-4-12(7-11)19(22,23)24)18(26)17(10-25)27-16-8-13(20)5-6-15(16)21/h2-10H,1H3.
What are the key properties of 3-(2,5-dichlorophenoxy)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
3-(2,5-dichlorophenoxy)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one has a molecular weight of 414.21 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenoxy)-1-methyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one is sourced from PubChem (CID 12879389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).