7-(2,4-dimethoxyphenyl)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one

C22H17F4N3O4 — CID 126665837

IUPAC7-(2,4-dimethoxyphenyl)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccc(-c2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)c3c(C)noc23)c(OC)c1
InChIInChI=1S/C22H17F4N3O4/c1-11-18-20(33-28-11)19(14-6-5-13(31-2)9-17(14)32-3)27-29(21(18)30)10-12-4-7-16(23)15(8-12)22(24,25)26/h4-9H,10H2,1-3H3
InChIKeyHZODZJPCNADJFN-UHFFFAOYSA-N
MW463.39 g/mol
LogP4.58
Rot. Bonds5

About 7-(2,4-dimethoxyphenyl)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one

7-(2,4-dimethoxyphenyl)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 126665837) has the molecular formula C22H17F4N3O4 and a molecular weight of 463.39 g/mol. Its IUPAC name is 7-(2,4-dimethoxyphenyl)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-(2,4-dimethoxyphenyl)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID126665837
Molecular FormulaC22H17F4N3O4
Molecular Weight463.39 g/mol
Exact Mass463.12
IUPAC Name7-(2,4-dimethoxyphenyl)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccc(-c2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)c3c(C)noc23)c(OC)c1
InChIInChI=1S/C22H17F4N3O4/c1-11-18-20(33-28-11)19(14-6-5-13(31-2)9-17(14)32-3)27-29(21(18)30)10-12-4-7-16(23)15(8-12)22(24,25)26/h4-9H,10H2,1-3H3
InChIKeyHZODZJPCNADJFN-UHFFFAOYSA-N
XLogP4.58
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dimethoxyphenyl)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 7-(2,4-dimethoxyphenyl)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 126665837) is 7-(2,4-dimethoxyphenyl)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 7-(2,4-dimethoxyphenyl)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-(2,4-dimethoxyphenyl)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is COc1ccc(-c2nn(Cc3ccc(F)c(C(F)(F)F)c3)c(=O)c3c(C)noc23)c(OC)c1.
What is the InChIKey of 7-(2,4-dimethoxyphenyl)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is HZODZJPCNADJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O4/c1-11-18-20(33-28-11)19(14-6-5-13(31-2)9-17(14)32-3)27-29(21(18)30)10-12-4-7-16(23)15(8-12)22(24,25)26/h4-9H,10H2,1-3H3.
What are the key properties of 7-(2,4-dimethoxyphenyl)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
7-(2,4-dimethoxyphenyl)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 463.39 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dimethoxyphenyl)-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 126665837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).