(E)-3-[4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enenitrile

C31H29N3O — CID 66802201

About (E)-3-[4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enenitrile

(E)-3-[4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enenitrile (PubChem CID 66802201) has the molecular formula C31H29N3O and a molecular weight of 459.59 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enenitrile
• PubChem CID: 66802201
• Molecular Formula: C31H29N3O
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.23
• IUPAC Name: (E)-3-[4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enenitrile
• SMILES: CC/C(=C(/c1ccc(/C=C/C#N)cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccccc1
• InChI: InChI=1S/C31H29N3O/c1-2-28(24-10-4-3-5-11-24)31(25-15-13-23(14-16-25)9-8-19-32)26-17-18-29-27(21-26)22-33-34(29)30-12-6-7-20-35-30/h3-5,8-11,13-18,21-22,30H,2,6-7,12,20H2,1H3/b9-8+,31-28+
• InChIKey: FWPANRYQOUQUGP-LOGHLCTOSA-N
• XLogP: 7.64
• TPSA: 50.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enenitrile?

The IUPAC name of (E)-3-[4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enenitrile (CID 66802201) is (E)-3-[4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enenitrile is CC/C(=C(/c1ccc(/C=C/C#N)cc1)c1ccc2c(cnn2C2CCCCO2)c1)c1ccccc1.

What is the InChIKey of (E)-3-[4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enenitrile?

The InChIKey is FWPANRYQOUQUGP-LOGHLCTOSA-N. The full InChI is InChI=1S/C31H29N3O/c1-2-28(24-10-4-3-5-11-24)31(25-15-13-23(14-16-25)9-8-19-32)26-17-18-29-27(21-26)22-33-34(29)30-12-6-7-20-35-30/h3-5,8-11,13-18,21-22,30H,2,6-7,12,20H2,1H3/b9-8+,31-28+.

What are the key properties of (E)-3-[4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enenitrile?

(E)-3-[4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enenitrile has a molecular weight of 459.59 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-1-[1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenyl]prop-2-enenitrile is sourced from PubChem (CID 66802201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).