(E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide

C21H13Cl2N3O4 — CID 18863606

About (E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide

(E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 18863606) has the molecular formula C21H13Cl2N3O4 and a molecular weight of 442.26 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 18863606
• Molecular Formula: C21H13Cl2N3O4
• Molecular Weight: 442.26 g/mol
• Exact Mass: 441.03
• IUPAC Name: (E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
• SMILES: Cc1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3Cl)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C21H13Cl2N3O4/c1-12-5-7-15(18(9-12)26(28)29)19-8-6-14(30-19)10-13(11-24)21(27)25-17-4-2-3-16(22)20(17)23/h2-10H,1H3,(H,25,27)/b13-10+
• InChIKey: OXHNYQICLVRKOC-JLHYYAGUSA-N
• XLogP: 6.02
• TPSA: 109.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.26
LogP ≤ 5	6.02
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-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide (CID 18863606) is (E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3Cl)o2)c([N+](=O)[O-])c1.

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

The InChIKey is OXHNYQICLVRKOC-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H13Cl2N3O4/c1-12-5-7-15(18(9-12)26(28)29)19-8-6-14(30-19)10-13(11-24)21(27)25-17-4-2-3-16(22)20(17)23/h2-10H,1H3,(H,25,27)/b13-10+.

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

(E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 442.26 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 18863606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).