[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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Related Compounds

[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate
CID 132607487
[4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate
CID 101493245
[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl] propanoate
CID 2993467
[4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate
CID 102124899
[4-[5-(4-undecanoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl] undecanoate
CID 132607488
methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 130232626
(4-pentanoylphenyl) benzoate
CID 175812207
2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-phenylethanone
CID 83284781
[4-(5-phenyl-1,2-oxazol-3-yl)phenyl] benzoate
CID 144750288
N-(4-methoxyphenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50829238
octyl 4-[5-[4-(4-decoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 102137833
1-[4-(4-phenylphenoxy)phenyl]propan-1-one
CID 18364107

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).