(4-acetamidophenyl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate

C23H17N3O4 — CID 1286691

IUPAC(4-acetamidophenyl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C23H17N3O4/c1-15(27)24-19-11-13-20(14-12-19)29-23(28)18-9-7-17(8-10-18)22-26-25-21(30-22)16-5-3-2-4-6-16/h2-14H,1H3,(H,24,27)
InChIKeySSBQUANYQQJWEP-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.58
Rot. Bonds5

About (4-acetamidophenyl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate

(4-acetamidophenyl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate (PubChem CID 1286691) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is (4-acetamidophenyl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate.

Molecular Properties

Compound Name(4-acetamidophenyl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
PubChem CID1286691
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name(4-acetamidophenyl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIInChI=1S/C23H17N3O4/c1-15(27)24-19-11-13-20(14-12-19)29-23(28)18-9-7-17(8-10-18)22-26-25-21(30-22)16-5-3-2-4-6-16/h2-14H,1H3,(H,24,27)
InChIKeySSBQUANYQQJWEP-UHFFFAOYSA-N
XLogP4.58
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.58
H-Bond Donors ≤ 51
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-acetamidophenyl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The IUPAC name of (4-acetamidophenyl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate (CID 1286691) is (4-acetamidophenyl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate.
What is the SMILES notation for (4-acetamidophenyl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The canonical SMILES for (4-acetamidophenyl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate is CC(=O)Nc1ccc(OC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1.
What is the InChIKey of (4-acetamidophenyl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The InChIKey is SSBQUANYQQJWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c1-15(27)24-19-11-13-20(14-12-19)29-23(28)18-9-7-17(8-10-18)22-26-25-21(30-22)16-5-3-2-4-6-16/h2-14H,1H3,(H,24,27).
What are the key properties of (4-acetamidophenyl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
(4-acetamidophenyl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate has a molecular weight of 399.41 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate is sourced from PubChem (CID 1286691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).