3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one

C41H32BrClF6N2O6 — CID 161211993

IUPAC3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
SMILESCOc1c(Br)c(C)nc(C)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.Cc1[nH]c(C)c(-c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2)c(=O)c1Cl
InChIInChI=1S/C21H17BrF3NO3.C20H15ClF3NO3/c1-12-18(20(27-3)19(22)13(2)26-12)14-4-6-15(7-5-14)28-16-8-10-17(11-9-16)29-21(23,24)25;1-11-17(19(26)18(21)12(2)25-11)13-6-8-14(9-7-13)27-15-4-3-5-16(10-15)28-20(22,23)24/h4-11H,1-3H3;3-10H,1-2H3,(H,25,26)
InChIKeyUWIZMEGITMEFEI-UHFFFAOYSA-N
MW878.06 g/mol
LogP12.83
Rot. Bonds9

About 3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one

3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one (PubChem CID 161211993) has the molecular formula C41H32BrClF6N2O6 and a molecular weight of 878.06 g/mol. Its IUPAC name is 3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
PubChem CID161211993
Molecular FormulaC41H32BrClF6N2O6
Molecular Weight878.06 g/mol
Exact Mass876.10
IUPAC Name3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
SMILESCOc1c(Br)c(C)nc(C)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.Cc1[nH]c(C)c(-c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2)c(=O)c1Cl
InChIInChI=1S/C21H17BrF3NO3.C20H15ClF3NO3/c1-12-18(20(27-3)19(22)13(2)26-12)14-4-6-15(7-5-14)28-16-8-10-17(11-9-16)29-21(23,24)25;1-11-17(19(26)18(21)12(2)25-11)13-6-8-14(9-7-13)27-15-4-3-5-16(10-15)28-20(22,23)24/h4-11H,1-3H3;3-10H,1-2H3,(H,25,26)
InChIKeyUWIZMEGITMEFEI-UHFFFAOYSA-N
XLogP12.83
TPSA91.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.06
LogP ≤ 512.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one?
The IUPAC name of 3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one (CID 161211993) is 3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one?
The canonical SMILES for 3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one is COc1c(Br)c(C)nc(C)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.Cc1[nH]c(C)c(-c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2)c(=O)c1Cl.
What is the InChIKey of 3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one?
The InChIKey is UWIZMEGITMEFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3NO3.C20H15ClF3NO3/c1-12-18(20(27-3)19(22)13(2)26-12)14-4-6-15(7-5-14)28-16-8-10-17(11-9-16)29-21(23,24)25;1-11-17(19(26)18(21)12(2)25-11)13-6-8-14(9-7-13)27-15-4-3-5-16(10-15)28-20(22,23)24/h4-11H,1-3H3;3-10H,1-2H3,(H,25,26).
What are the key properties of 3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one?
3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one has a molecular weight of 878.06 g/mol, XLogP of 12.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-2,6-dimethyl-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pyridine;3-chloro-2,6-dimethyl-5-[4-[3-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one is sourced from PubChem (CID 161211993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).