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

C22H17N3O4 — CID 1354810

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

(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide (PubChem CID 1354810) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide
• PubChem CID: 1354810
• Molecular Formula: C22H17N3O4
• Molecular Weight: 387.40 g/mol
• Exact Mass: 387.12
• IUPAC Name: (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide
• SMILES: Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)c1
• InChI: InChI=1S/C22H17N3O4/c1-14-4-3-5-17(10-14)24-22(26)16(13-23)11-19-8-9-21(29-19)20-12-18(25(27)28)7-6-15(20)2/h3-12H,1-2H3,(H,24,26)/b16-11+
• InChIKey: GFPGNTHLBXEBKY-LFIBNONCSA-N
• XLogP: 5.02
• TPSA: 109.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.40
LogP ≤ 5	5.02
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-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide (CID 1354810) is (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)c1.

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

The InChIKey is GFPGNTHLBXEBKY-LFIBNONCSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-14-4-3-5-17(10-14)24-22(26)16(13-23)11-19-8-9-21(29-19)20-12-18(25(27)28)7-6-15(20)2/h3-12H,1-2H3,(H,24,26)/b16-11+.

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

(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 387.40 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 1354810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).