1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one

C24H18F3N3O4 — CID 86712188

IUPAC1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
SMILESC=CCOc1cccc(Cn2cc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)ccc2=O)c1
InChIInChI=1S/C24H18F3N3O4/c1-2-12-32-20-5-3-4-16(13-20)14-30-15-18(8-11-21(30)31)23-28-22(29-34-23)17-6-9-19(10-7-17)33-24(25,26)27/h2-11,13,15H,1,12,14H2
InChIKeyCSIRTDDTHZPSJS-UHFFFAOYSA-N
MW469.42 g/mol
LogP5.08
Rot. Bonds8

About 1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one

1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one (PubChem CID 86712188) has the molecular formula C24H18F3N3O4 and a molecular weight of 469.42 g/mol. Its IUPAC name is 1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
PubChem CID86712188
Molecular FormulaC24H18F3N3O4
Molecular Weight469.42 g/mol
Exact Mass469.12
IUPAC Name1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
SMILESC=CCOc1cccc(Cn2cc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)ccc2=O)c1
InChIInChI=1S/C24H18F3N3O4/c1-2-12-32-20-5-3-4-16(13-20)14-30-15-18(8-11-21(30)31)23-28-22(29-34-23)17-6-9-19(10-7-17)33-24(25,26)27/h2-11,13,15H,1,12,14H2
InChIKeyCSIRTDDTHZPSJS-UHFFFAOYSA-N
XLogP5.08
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one?
The IUPAC name of 1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one (CID 86712188) is 1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one?
The canonical SMILES for 1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one is C=CCOc1cccc(Cn2cc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)ccc2=O)c1.
What is the InChIKey of 1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one?
The InChIKey is CSIRTDDTHZPSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O4/c1-2-12-32-20-5-3-4-16(13-20)14-30-15-18(8-11-21(30)31)23-28-22(29-34-23)17-6-9-19(10-7-17)33-24(25,26)27/h2-11,13,15H,1,12,14H2.
What are the key properties of 1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one?
1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one has a molecular weight of 469.42 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-prop-2-enoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one is sourced from PubChem (CID 86712188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).