(4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate

C25H20FN3O4 — CID 55684802

IUPAC(4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESO=C(CCCc1nc(-c2ccc(F)cc2)no1)Oc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H20FN3O4/c26-19-11-9-17(10-12-19)24-28-22(33-29-24)7-4-8-23(30)32-21-15-13-20(14-16-21)27-25(31)18-5-2-1-3-6-18/h1-3,5-6,9-16H,4,7-8H2,(H,27,31)
InChIKeyYZAAWRHDCATGNI-UHFFFAOYSA-N
MW445.45 g/mol
LogP5.06
Rot. Bonds8

About (4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate

(4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate (PubChem CID 55684802) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is (4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate.

Molecular Properties

Compound Name(4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
PubChem CID55684802
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Name(4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
SMILESO=C(CCCc1nc(-c2ccc(F)cc2)no1)Oc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H20FN3O4/c26-19-11-9-17(10-12-19)24-28-22(33-29-24)7-4-8-23(30)32-21-15-13-20(14-16-21)27-25(31)18-5-2-1-3-6-18/h1-3,5-6,9-16H,4,7-8H2,(H,27,31)
InChIKeyYZAAWRHDCATGNI-UHFFFAOYSA-N
XLogP5.06
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(5-benzyl-1,2,4-oxadiazol-3-yl)phenyl]-4-fluorobenzamide
CID 17052840
(4-fluorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592484
[4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 35625078
N-(4-fluorophenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762327
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-phenylmethoxyphenyl)propanamide
CID 9034807
N-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 38886325
[4-[(2-methoxybenzoyl)amino]phenyl] 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 31312437
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-propan-2-yloxyphenyl)propanamide
CID 110330770
methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate
CID 39704791
(4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate
CID 35611048
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-naphthalen-1-ylbutanamide
CID 38886258
4-fluoro-N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]benzamide
CID 51064588

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate?
The IUPAC name of (4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate (CID 55684802) is (4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate.
What is the SMILES notation for (4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate?
The canonical SMILES for (4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate is O=C(CCCc1nc(-c2ccc(F)cc2)no1)Oc1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate?
The InChIKey is YZAAWRHDCATGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4/c26-19-11-9-17(10-12-19)24-28-22(33-29-24)7-4-8-23(30)32-21-15-13-20(14-16-21)27-25(31)18-5-2-1-3-6-18/h1-3,5-6,9-16H,4,7-8H2,(H,27,31).
What are the key properties of (4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate?
(4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate has a molecular weight of 445.45 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate is sourced from PubChem (CID 55684802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).