N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide

C25H17N3O5 — CID 5455678

About N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide

N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 5455678) has the molecular formula C25H17N3O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
• PubChem CID: 5455678
• Molecular Formula: C25H17N3O5
• Molecular Weight: 439.43 g/mol
• Exact Mass: 439.12
• IUPAC Name: N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\NC(=O)c2cc3c(ccc4ccccc43)o2)o1
• InChI: InChI=1S/C25H17N3O5/c1-15-6-8-17(28(30)31)12-20(15)22-11-9-18(32-22)14-26-27-25(29)24-13-21-19-5-3-2-4-16(19)7-10-23(21)33-24/h2-14H,1H3,(H,27,29)/b26-14-
• InChIKey: LFTIXZZEYOCEIE-WGARJPEWSA-N
• XLogP: 5.83
• TPSA: 110.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.43
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

The IUPAC name of N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 5455678) is N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

What is the SMILES notation for N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

The canonical SMILES for N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide is Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\NC(=O)c2cc3c(ccc4ccccc43)o2)o1.

What is the InChIKey of N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

The InChIKey is LFTIXZZEYOCEIE-WGARJPEWSA-N. The full InChI is InChI=1S/C25H17N3O5/c1-15-6-8-17(28(30)31)12-20(15)22-11-9-18(32-22)14-26-27-25(29)24-13-21-19-5-3-2-4-16(19)7-10-23(21)33-24/h2-14H,1H3,(H,27,29)/b26-14-.

What are the key properties of N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 439.43 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 5455678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).