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

C21H14N4O8 — CID 5083666

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

2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 5083666) has the molecular formula C21H14N4O8 and a molecular weight of 450.36 g/mol. Its IUPAC name is 2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 5083666
• Molecular Formula: C21H14N4O8
• Molecular Weight: 450.36 g/mol
• Exact Mass: 450.08
• IUPAC Name: 2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
• SMILES: COc1ccc(-c2ccc(C=C(C#N)C(=O)Nc3ccc([N+](=O)[O-])cc3O)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C21H14N4O8/c1-32-14-3-5-16(18(10-14)25(30)31)20-7-4-15(33-20)8-12(11-22)21(27)23-17-6-2-13(24(28)29)9-19(17)26/h2-10,26H,1H3,(H,23,27)
• InChIKey: JPXIIOFOGLAHCQ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 181.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.36
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-N-(2-hydroxy-4-nitrophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide (CID 5083666) is 2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for 2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide is COc1ccc(-c2ccc(C=C(C#N)C(=O)Nc3ccc([N+](=O)[O-])cc3O)o2)c([N+](=O)[O-])c1.

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

The InChIKey is JPXIIOFOGLAHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O8/c1-32-14-3-5-16(18(10-14)25(30)31)20-7-4-15(33-20)8-12(11-22)21(27)23-17-6-2-13(24(28)29)9-19(17)26/h2-10,26H,1H3,(H,23,27).

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

2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 450.36 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 5083666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).