[4-[5-(4-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate

C24H18N2O4 — CID 144750230

IUPAC[4-[5-(4-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate
SMILESCCC(=O)c1ccc(-c2nc(-c3ccc(OC(=O)c4ccccc4)cc3)no2)cc1
InChIInChI=1S/C24H18N2O4/c1-2-21(27)16-8-10-18(11-9-16)23-25-22(26-30-23)17-12-14-20(15-13-17)29-24(28)19-6-4-3-5-7-19/h3-15H,2H2,1H3
InChIKeyFQTQOHHKIHVTQY-UHFFFAOYSA-N
MW398.42 g/mol
LogP5.22
Rot. Bonds6

About [4-[5-(4-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate

[4-[5-(4-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate (PubChem CID 144750230) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is [4-[5-(4-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[5-(4-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate
PubChem CID144750230
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name[4-[5-(4-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate
SMILESCCC(=O)c1ccc(-c2nc(-c3ccc(OC(=O)c4ccccc4)cc3)no2)cc1
InChIInChI=1S/C24H18N2O4/c1-2-21(27)16-8-10-18(11-9-16)23-25-22(26-30-23)17-12-14-20(15-13-17)29-24(28)19-6-4-3-5-7-19/h3-15H,2H2,1H3
InChIKeyFQTQOHHKIHVTQY-UHFFFAOYSA-N
XLogP5.22
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.42
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate?
The IUPAC name of [4-[5-(4-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate (CID 144750230) is [4-[5-(4-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate.
What is the SMILES notation for [4-[5-(4-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate?
The canonical SMILES for [4-[5-(4-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate is CCC(=O)c1ccc(-c2nc(-c3ccc(OC(=O)c4ccccc4)cc3)no2)cc1.
What is the InChIKey of [4-[5-(4-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate?
The InChIKey is FQTQOHHKIHVTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-2-21(27)16-8-10-18(11-9-16)23-25-22(26-30-23)17-12-14-20(15-13-17)29-24(28)19-6-4-3-5-7-19/h3-15H,2H2,1H3.
What are the key properties of [4-[5-(4-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate?
[4-[5-(4-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate has a molecular weight of 398.42 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-propanoylphenyl)-1,2,4-oxadiazol-3-yl]phenyl] benzoate is sourced from PubChem (CID 144750230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).