(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide

C25H17N3O4 — CID 6196994

About (E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide

(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide (PubChem CID 6196994) has the molecular formula C25H17N3O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
• PubChem CID: 6196994
• Molecular Formula: C25H17N3O4
• Molecular Weight: 423.43 g/mol
• Exact Mass: 423.12
• IUPAC Name: (E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
• SMILES: Cc1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccc4ccccc4c3)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H17N3O4/c1-16-6-10-22(23(12-16)28(30)31)24-11-9-21(32-24)14-19(15-26)25(29)27-20-8-7-17-4-2-3-5-18(17)13-20/h2-14H,1H3,(H,27,29)/b19-14+
• InChIKey: RYTZKKIBVHVGLI-XMHGGMMESA-N
• XLogP: 5.86
• TPSA: 109.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.43
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide (CID 6196994) is (E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide is Cc1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccc4ccccc4c3)o2)c([N+](=O)[O-])c1.

What is the InChIKey of (E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide?

The InChIKey is RYTZKKIBVHVGLI-XMHGGMMESA-N. The full InChI is InChI=1S/C25H17N3O4/c1-16-6-10-22(23(12-16)28(30)31)24-11-9-21(32-24)14-19(15-26)25(29)27-20-8-7-17-4-2-3-5-18(17)13-20/h2-14H,1H3,(H,27,29)/b19-14+.

What are the key properties of (E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide?

(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide has a molecular weight of 423.43 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide is sourced from PubChem (CID 6196994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).