(E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile

C26H16N6O2 — CID 1115503

About (E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile

(E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile (PubChem CID 1115503) has the molecular formula C26H16N6O2 and a molecular weight of 444.45 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile
• PubChem CID: 1115503
• Molecular Formula: C26H16N6O2
• Molecular Weight: 444.45 g/mol
• Exact Mass: 444.13
• IUPAC Name: (E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile
• SMILES: N#C/C(=C\Nc1cccc(N/C=C(\C#N)c2nc3ccccc3o2)c1)c1nc2ccccc2o1
• InChI: InChI=1S/C26H16N6O2/c27-13-17(25-31-21-8-1-3-10-23(21)33-25)15-29-19-6-5-7-20(12-19)30-16-18(14-28)26-32-22-9-2-4-11-24(22)34-26/h1-12,15-16,29-30H/b17-15+,18-16+
• InChIKey: LCJPAOYMEFTEIF-YTEMWHBBSA-N
• XLogP: 5.92
• TPSA: 123.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile?

The IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile (CID 1115503) is (E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile?

The canonical SMILES for (E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile is N#C/C(=C\Nc1cccc(N/C=C(\C#N)c2nc3ccccc3o2)c1)c1nc2ccccc2o1.

What is the InChIKey of (E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile?

The InChIKey is LCJPAOYMEFTEIF-YTEMWHBBSA-N. The full InChI is InChI=1S/C26H16N6O2/c27-13-17(25-31-21-8-1-3-10-23(21)33-25)15-29-19-6-5-7-20(12-19)30-16-18(14-28)26-32-22-9-2-4-11-24(22)34-26/h1-12,15-16,29-30H/b17-15+,18-16+.

What are the key properties of (E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile?

(E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile has a molecular weight of 444.45 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile is sourced from PubChem (CID 1115503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).