3-[2-[4-[1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one

C32H30N4O3 — CID 173019684

About 3-[2-[4-[1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[4-[1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 173019684) has the molecular formula C32H30N4O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 3-[2-[4-[1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[4-[1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 173019684
• Molecular Formula: C32H30N4O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.23
• IUPAC Name: 3-[2-[4-[1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCC(=C(c1ccc(C=Cc2noc(=O)[nH]2)cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccccc1
• InChI: InChI=1S/C32H30N4O3/c1-2-27(23-8-4-3-5-9-23)31(24-14-11-22(12-15-24)13-18-29-34-32(37)39-35-29)25-16-17-28-26(20-25)21-33-36(28)30-10-6-7-19-38-30/h3-5,8-9,11-18,20-21,30H,2,6-7,10,19H2,1H3,(H,34,35,37)
• InChIKey: QBBFVFYMZDTEJK-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 85.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-[4-[1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one (CID 173019684) is 3-[2-[4-[1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-[4-[1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-[4-[1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one is CCC(=C(c1ccc(C=Cc2noc(=O)[nH]2)cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccccc1.

What is the InChIKey of 3-[2-[4-[1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is QBBFVFYMZDTEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O3/c1-2-27(23-8-4-3-5-9-23)31(24-14-11-22(12-15-24)13-18-29-34-32(37)39-35-29)25-16-17-28-26(20-25)21-33-36(28)30-10-6-7-19-38-30/h3-5,8-9,11-18,20-21,30H,2,6-7,10,19H2,1H3,(H,34,35,37).

What are the key properties of 3-[2-[4-[1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one?

3-[2-[4-[1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 518.62 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 173019684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).