(E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile

C28H15N3O3 — CID 6045594

About (E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile (PubChem CID 6045594) has the molecular formula C28H15N3O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile
• PubChem CID: 6045594
• Molecular Formula: C28H15N3O3
• Molecular Weight: 441.45 g/mol
• Exact Mass: 441.11
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(-c2ccc3c(c2)C(=O)c2ccccc2C3=O)o1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C28H15N3O3/c29-15-17(28-30-23-7-3-4-8-24(23)31-28)13-18-10-12-25(34-18)16-9-11-21-22(14-16)27(33)20-6-2-1-5-19(20)26(21)32/h1-14H,(H,30,31)/b17-13+
• InChIKey: KXLJYBBNEXEKQV-GHRIWEEISA-N
• XLogP: 5.66
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.45
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile (CID 6045594) is (E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(-c2ccc3c(c2)C(=O)c2ccccc2C3=O)o1)c1nc2ccccc2[nH]1.

What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile?

The InChIKey is KXLJYBBNEXEKQV-GHRIWEEISA-N. The full InChI is InChI=1S/C28H15N3O3/c29-15-17(28-30-23-7-3-4-8-24(23)31-28)13-18-10-12-25(34-18)16-9-11-21-22(14-16)27(33)20-6-2-1-5-19(20)26(21)32/h1-14H,(H,30,31)/b17-13+.

What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile?

(E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile has a molecular weight of 441.45 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 6045594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).