3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide

C22H16ClN3O4 — CID 3276174

About 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide

3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide (PubChem CID 3276174) has the molecular formula C22H16ClN3O4 and a molecular weight of 421.84 g/mol. Its IUPAC name is 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
• PubChem CID: 3276174
• Molecular Formula: C22H16ClN3O4
• Molecular Weight: 421.84 g/mol
• Exact Mass: 421.08
• IUPAC Name: 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
• SMILES: Cc1cc(C)cc(NC(=O)C(C#N)=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)c1
• InChI: InChI=1S/C22H16ClN3O4/c1-13-7-14(2)9-17(8-13)25-22(27)16(12-24)10-18-4-6-21(30-18)15-3-5-19(23)20(11-15)26(28)29/h3-11H,1-2H3,(H,25,27)
• InChIKey: SDFZLAIMBNJUHK-UHFFFAOYSA-N
• XLogP: 5.67
• 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	421.84
LogP ≤ 5	5.67
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 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide?

The IUPAC name of 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide (CID 3276174) is 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide.

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

The canonical SMILES for 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide is Cc1cc(C)cc(NC(=O)C(C#N)=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)c1.

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

The InChIKey is SDFZLAIMBNJUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O4/c1-13-7-14(2)9-17(8-13)25-22(27)16(12-24)10-18-4-6-21(30-18)15-3-5-19(23)20(11-15)26(28)29/h3-11H,1-2H3,(H,25,27).

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

3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide has a molecular weight of 421.84 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 3276174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).