(E)-N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide

C26H16Cl3N3O2 — CID 17116712

About (E)-N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17116712) has the molecular formula C26H16Cl3N3O2 and a molecular weight of 508.79 g/mol. Its IUPAC name is (E)-N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 17116712
• Molecular Formula: C26H16Cl3N3O2
• Molecular Weight: 508.79 g/mol
• Exact Mass: 507.03
• IUPAC Name: (E)-N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl
• InChI: InChI=1S/C26H16Cl3N3O2/c27-16-6-9-18(20(29)14-16)24-11-7-17(34-24)8-12-25(33)30-23-13-15(5-10-19(23)28)26-31-21-3-1-2-4-22(21)32-26/h1-14H,(H,30,33)(H,31,32)/b12-8+
• InChIKey: UPVGDSIHKYDRNM-XYOKQWHBSA-N
• XLogP: 8.10
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.79
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17116712) is (E)-N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl.

What is the InChIKey of (E)-N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is UPVGDSIHKYDRNM-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H16Cl3N3O2/c27-16-6-9-18(20(29)14-16)24-11-7-17(34-24)8-12-25(33)30-23-13-15(5-10-19(23)28)26-31-21-3-1-2-4-22(21)32-26/h1-14H,(H,30,33)(H,31,32)/b12-8+.

What are the key properties of (E)-N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

(E)-N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 508.79 g/mol, XLogP of 8.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17116712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).