N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide

C21H15Cl2N3O4 — CID 124541111

About N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide

N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 124541111) has the molecular formula C21H15Cl2N3O4 and a molecular weight of 444.27 g/mol. Its IUPAC name is N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide
• PubChem CID: 124541111
• Molecular Formula: C21H15Cl2N3O4
• Molecular Weight: 444.27 g/mol
• Exact Mass: 443.04
• IUPAC Name: N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide
• SMILES: O=C(N/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C21H15Cl2N3O4/c22-17-8-5-16(19(23)11-17)13-30-20-4-2-1-3-15(20)12-24-25-21(27)14-6-9-18(10-7-14)26(28)29/h1-12H,13H2,(H,25,27)/b24-12+
• InChIKey: QKPAOUYJYSFJMM-WYMPLXKRSA-N
• XLogP: 5.24
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.27
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide?

The IUPAC name of N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide (CID 124541111) is N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide.

What is the SMILES notation for N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide?

The canonical SMILES for N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide is O=C(N/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide?

The InChIKey is QKPAOUYJYSFJMM-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H15Cl2N3O4/c22-17-8-5-16(19(23)11-17)13-30-20-4-2-1-3-15(20)12-24-25-21(27)14-6-9-18(10-7-14)26(28)29/h1-12H,13H2,(H,25,27)/b24-12+.

What are the key properties of N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide?

N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 444.27 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 124541111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).