2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide

C23H19N3O4 — CID 3517878

About 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide

2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 3517878) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
• PubChem CID: 3517878
• Molecular Formula: C23H19N3O4
• Molecular Weight: 401.42 g/mol
• Exact Mass: 401.14
• IUPAC Name: 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
• SMILES: CC(C)c1ccc(NC(=O)C(C#N)=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1
• InChI: InChI=1S/C23H19N3O4/c1-15(2)16-7-9-18(10-8-16)25-23(27)17(14-24)13-19-11-12-22(30-19)20-5-3-4-6-21(20)26(28)29/h3-13,15H,1-2H3,(H,25,27)
• InChIKey: KCCMDZYVBSGMIS-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 109.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.42
LogP ≤ 5	5.52
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 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide (CID 3517878) is 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide?

The canonical SMILES for 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(NC(=O)C(C#N)=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1.

What is the InChIKey of 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide?

The InChIKey is KCCMDZYVBSGMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-15(2)16-7-9-18(10-8-16)25-23(27)17(14-24)13-19-11-12-22(30-19)20-5-3-4-6-21(20)26(28)29/h3-13,15H,1-2H3,(H,25,27).

What are the key properties of 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide?

2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 401.42 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 3517878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).