5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one

C19H25F3N2O4 — CID 22475402

IUPAC5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one
SMILESCCCCCCCCCCOc1nn(-c2ccc(OC(F)(F)F)cc2)c(=O)o1
InChIInChI=1S/C19H25F3N2O4/c1-2-3-4-5-6-7-8-9-14-26-17-23-24(18(25)27-17)15-10-12-16(13-11-15)28-19(20,21)22/h10-13H,2-9,14H2,1H3
InChIKeyVORQVZRCSGBZKE-UHFFFAOYSA-N
MW402.41 g/mol
LogP5.24
Rot. Bonds12

About 5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one

5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one (PubChem CID 22475402) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one
PubChem CID22475402
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Name5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one
SMILESCCCCCCCCCCOc1nn(-c2ccc(OC(F)(F)F)cc2)c(=O)o1
InChIInChI=1S/C19H25F3N2O4/c1-2-3-4-5-6-7-8-9-14-26-17-23-24(18(25)27-17)15-10-12-16(13-11-15)28-19(20,21)22/h10-13H,2-9,14H2,1H3
InChIKeyVORQVZRCSGBZKE-UHFFFAOYSA-N
XLogP5.24
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one (CID 22475402) is 5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one is CCCCCCCCCCOc1nn(-c2ccc(OC(F)(F)F)cc2)c(=O)o1.
What is the InChIKey of 5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one?
The InChIKey is VORQVZRCSGBZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O4/c1-2-3-4-5-6-7-8-9-14-26-17-23-24(18(25)27-17)15-10-12-16(13-11-15)28-19(20,21)22/h10-13H,2-9,14H2,1H3.
What are the key properties of 5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one?
5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one has a molecular weight of 402.41 g/mol, XLogP of 5.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 22475402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).