[4-[5-[4-(4-fluorobenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-fluorobenzoate

C28H16F2N2O5 — CID 4541630

IUPAC[4-[5-[4-(4-fluorobenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-fluorobenzoate
SMILESO=C(Oc1ccc(-c2noc(-c3ccc(OC(=O)c4ccc(F)cc4)cc3)n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H16F2N2O5/c29-21-9-1-19(2-10-21)27(33)35-23-13-5-17(6-14-23)25-31-26(37-32-25)18-7-15-24(16-8-18)36-28(34)20-3-11-22(30)12-4-20/h1-16H
InChIKeyFQDCLJUYHLLQCU-UHFFFAOYSA-N
MW498.44 g/mol
LogP6.12
Rot. Bonds6

About [4-[5-[4-(4-fluorobenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-fluorobenzoate

[4-[5-[4-(4-fluorobenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-fluorobenzoate (PubChem CID 4541630) has the molecular formula C28H16F2N2O5 and a molecular weight of 498.44 g/mol. Its IUPAC name is [4-[5-[4-(4-fluorobenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[5-[4-(4-fluorobenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-fluorobenzoate
PubChem CID4541630
Molecular FormulaC28H16F2N2O5
Molecular Weight498.44 g/mol
Exact Mass498.10
IUPAC Name[4-[5-[4-(4-fluorobenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-fluorobenzoate
SMILESO=C(Oc1ccc(-c2noc(-c3ccc(OC(=O)c4ccc(F)cc4)cc3)n2)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H16F2N2O5/c29-21-9-1-19(2-10-21)27(33)35-23-13-5-17(6-14-23)25-31-26(37-32-25)18-7-15-24(16-8-18)36-28(34)20-3-11-22(30)12-4-20/h1-16H
InChIKeyFQDCLJUYHLLQCU-UHFFFAOYSA-N
XLogP6.12
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(4-fluorobenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-fluorobenzoate?
The IUPAC name of [4-[5-[4-(4-fluorobenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-fluorobenzoate (CID 4541630) is [4-[5-[4-(4-fluorobenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[5-[4-(4-fluorobenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[5-[4-(4-fluorobenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-fluorobenzoate is O=C(Oc1ccc(-c2noc(-c3ccc(OC(=O)c4ccc(F)cc4)cc3)n2)cc1)c1ccc(F)cc1.
What is the InChIKey of [4-[5-[4-(4-fluorobenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-fluorobenzoate?
The InChIKey is FQDCLJUYHLLQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F2N2O5/c29-21-9-1-19(2-10-21)27(33)35-23-13-5-17(6-14-23)25-31-26(37-32-25)18-7-15-24(16-8-18)36-28(34)20-3-11-22(30)12-4-20/h1-16H.
What are the key properties of [4-[5-[4-(4-fluorobenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-fluorobenzoate?
[4-[5-[4-(4-fluorobenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-fluorobenzoate has a molecular weight of 498.44 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(4-fluorobenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 4541630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).