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

C21H17ClN2O5 — CID 4680460

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

3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-2-nitrophenyl)prop-2-enamide (PubChem CID 4680460) has the molecular formula C21H17ClN2O5 and a molecular weight of 412.83 g/mol. Its IUPAC name is 3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-2-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
• PubChem CID: 4680460
• Molecular Formula: C21H17ClN2O5
• Molecular Weight: 412.83 g/mol
• Exact Mass: 412.08
• IUPAC Name: 3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
• SMILES: COc1ccc(NC(=O)C=Cc2ccc(-c3ccc(C)c(Cl)c3)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C21H17ClN2O5/c1-13-3-4-14(11-17(13)22)20-9-6-15(29-20)7-10-21(25)23-18-8-5-16(28-2)12-19(18)24(26)27/h3-12H,1-2H3,(H,23,25)
• InChIKey: LKSSURRHHSLKNB-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 94.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.83
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-2-nitrophenyl)prop-2-enamide?

The IUPAC name of 3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-2-nitrophenyl)prop-2-enamide (CID 4680460) is 3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-2-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for 3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-2-nitrophenyl)prop-2-enamide is COc1ccc(NC(=O)C=Cc2ccc(-c3ccc(C)c(Cl)c3)o2)c([N+](=O)[O-])c1.

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

The InChIKey is LKSSURRHHSLKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5/c1-13-3-4-14(11-17(13)22)20-9-6-15(29-20)7-10-21(25)23-18-8-5-16(28-2)12-19(18)24(26)27/h3-12H,1-2H3,(H,23,25).

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

3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-2-nitrophenyl)prop-2-enamide has a molecular weight of 412.83 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4680460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).