4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]aniline

C20H15N3O — CID 628602

IUPAC4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]aniline
SMILESNc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1
InChIInChI=1S/C20H15N3O/c21-18-12-10-17(11-13-18)20-23-22-19(24-20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,21H2
InChIKeyZXSXGUBNIXLQPG-UHFFFAOYSA-N
MW313.36 g/mol
LogP4.65
Rot. Bonds3

About 4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]aniline

4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 628602) has the molecular formula C20H15N3O and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound Name4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]aniline
PubChem CID628602
Molecular FormulaC20H15N3O
Molecular Weight313.36 g/mol
Exact Mass313.12
IUPAC Name4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]aniline
SMILESNc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1
InChIInChI=1S/C20H15N3O/c21-18-12-10-17(11-13-18)20-23-22-19(24-20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,21H2
InChIKeyZXSXGUBNIXLQPG-UHFFFAOYSA-N
XLogP4.65
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of 4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]aniline (CID 628602) is 4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for 4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for 4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]aniline is Nc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.
What is the InChIKey of 4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is ZXSXGUBNIXLQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O/c21-18-12-10-17(11-13-18)20-23-22-19(24-20)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,21H2.
What are the key properties of 4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]aniline?
4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 313.36 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 628602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).