N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide

C27H20N4O6 — CID 126217803

About N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide

N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 126217803) has the molecular formula C27H20N4O6 and a molecular weight of 496.48 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
• PubChem CID: 126217803
• Molecular Formula: C27H20N4O6
• Molecular Weight: 496.48 g/mol
• Exact Mass: 496.14
• IUPAC Name: N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
• SMILES: CCOc1cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)ccc1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C27H20N4O6/c1-2-35-24-13-17(7-10-23(24)37-26-12-9-19(16-28-26)31(33)34)15-29-30-27(32)25-14-21-20-6-4-3-5-18(20)8-11-22(21)36-25/h3-16H,2H2,1H3,(H,30,32)/b29-15+
• InChIKey: LXIMYJXAJABEMT-WKULSOCRSA-N
• XLogP: 5.84
• TPSA: 129.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.48
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

The IUPAC name of N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 126217803) is N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

What is the SMILES notation for N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

The canonical SMILES for N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide is CCOc1cc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)ccc1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

The InChIKey is LXIMYJXAJABEMT-WKULSOCRSA-N. The full InChI is InChI=1S/C27H20N4O6/c1-2-35-24-13-17(7-10-23(24)37-26-12-9-19(16-28-26)31(33)34)15-29-30-27(32)25-14-21-20-6-4-3-5-18(20)8-11-22(21)36-25/h3-16H,2H2,1H3,(H,30,32)/b29-15+.

What are the key properties of N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 496.48 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 126217803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).