N-[3-[3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide

C25H18N2O6 — CID 4736077

About N-[3-[3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide

N-[3-[3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide (PubChem CID 4736077) has the molecular formula C25H18N2O6 and a molecular weight of 442.43 g/mol. Its IUPAC name is N-[3-[3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
• PubChem CID: 4736077
• Molecular Formula: C25H18N2O6
• Molecular Weight: 442.43 g/mol
• Exact Mass: 442.12
• IUPAC Name: N-[3-[3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
• SMILES: Cc1ccc(-c2ccc(C=CC(=O)c3cccc(NC(=O)c4ccco4)c3)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H18N2O6/c1-16-7-10-20(21(14-16)27(30)31)23-12-9-19(33-23)8-11-22(28)17-4-2-5-18(15-17)26-25(29)24-6-3-13-32-24/h2-15H,1H3,(H,26,29)
• InChIKey: ZUXMKFNYNGIPFF-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 115.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.43
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[3-[3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide?

The IUPAC name of N-[3-[3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide (CID 4736077) is N-[3-[3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[3-[3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide?

The canonical SMILES for N-[3-[3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide is Cc1ccc(-c2ccc(C=CC(=O)c3cccc(NC(=O)c4ccco4)c3)o2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[3-[3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide?

The InChIKey is ZUXMKFNYNGIPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O6/c1-16-7-10-20(21(14-16)27(30)31)23-12-9-19(33-23)8-11-22(28)17-4-2-5-18(15-17)26-25(29)24-6-3-13-32-24/h2-15H,1H3,(H,26,29).

What are the key properties of N-[3-[3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide?

N-[3-[3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide has a molecular weight of 442.43 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 4736077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).