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

C26H16Cl3N3O2 — CID 5151928

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

N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 5151928) has the molecular formula C26H16Cl3N3O2 and a molecular weight of 508.79 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 5151928
• Molecular Formula: C26H16Cl3N3O2
• Molecular Weight: 508.79 g/mol
• Exact Mass: 507.03
• IUPAC Name: N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
• InChI: InChI=1S/C26H16Cl3N3O2/c27-19-11-8-15(14-18(19)26-31-21-6-1-2-7-22(21)32-26)30-24(33)13-10-16-9-12-23(34-16)17-4-3-5-20(28)25(17)29/h1-14H,(H,30,33)(H,31,32)
• InChIKey: UAQVAVGGBDHWBT-UHFFFAOYSA-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 N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 5151928) is N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1.

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

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

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

N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-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 N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 5151928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).