5-[2-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one

C26H18ClN3O3 — CID 67124721

About 5-[2-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one

5-[2-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 67124721) has the molecular formula C26H18ClN3O3 and a molecular weight of 455.90 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 5-[2-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one
• PubChem CID: 67124721
• Molecular Formula: C26H18ClN3O3
• Molecular Weight: 455.90 g/mol
• Exact Mass: 455.10
• IUPAC Name: 5-[2-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one
• SMILES: O=c1[nH]nc(C(=Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc2)o1
• InChI: InChI=1S/C26H18ClN3O3/c27-20-10-5-17(6-11-20)15-23(25-29-30-26(31)33-25)18-8-13-22(14-9-18)32-16-21-12-7-19-3-1-2-4-24(19)28-21/h1-15H,16H2,(H,30,31)
• InChIKey: ZPUJDWQSYUORMT-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.90
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one?

The IUPAC name of 5-[2-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one (CID 67124721) is 5-[2-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one.

What is the SMILES notation for 5-[2-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one?

The canonical SMILES for 5-[2-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(C(=Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc2)o1.

What is the InChIKey of 5-[2-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one?

The InChIKey is ZPUJDWQSYUORMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O3/c27-20-10-5-17(6-11-20)15-23(25-29-30-26(31)33-25)18-8-13-22(14-9-18)32-16-21-12-7-19-3-1-2-4-24(19)28-21/h1-15H,16H2,(H,30,31).

What are the key properties of 5-[2-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one?

5-[2-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 455.90 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]ethenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 67124721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).