N-[(E)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide

C24H21Br2N3O6 — CID 126329596

About N-[(E)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide

N-[(E)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide (PubChem CID 126329596) has the molecular formula C24H21Br2N3O6 and a molecular weight of 607.26 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
• PubChem CID: 126329596
• Molecular Formula: C24H21Br2N3O6
• Molecular Weight: 607.26 g/mol
• Exact Mass: 604.98
• IUPAC Name: N-[(E)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
• SMILES: CCOc1cc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OCc2ccc([N+](=O)[O-])cc2)ccc1OC
• InChI: InChI=1S/C24H21Br2N3O6/c1-3-34-22-11-16(6-9-21(22)33-2)24(30)28-27-13-17-10-18(25)12-20(26)23(17)35-14-15-4-7-19(8-5-15)29(31)32/h4-13H,3,14H2,1-2H3,(H,28,30)/b27-13+
• InChIKey: PCHFUCSJNRZESO-UVHMKAGCSA-N
• XLogP: 5.87
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.26
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?

The IUPAC name of N-[(E)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide (CID 126329596) is N-[(E)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide.

What is the SMILES notation for N-[(E)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?

The canonical SMILES for N-[(E)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide is CCOc1cc(C(=O)N/N=C/c2cc(Br)cc(Br)c2OCc2ccc([N+](=O)[O-])cc2)ccc1OC.

What is the InChIKey of N-[(E)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?

The InChIKey is PCHFUCSJNRZESO-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H21Br2N3O6/c1-3-34-22-11-16(6-9-21(22)33-2)24(30)28-27-13-17-10-18(25)12-20(26)23(17)35-14-15-4-7-19(8-5-15)29(31)32/h4-13H,3,14H2,1-2H3,(H,28,30)/b27-13+.

What are the key properties of N-[(E)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?

N-[(E)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide has a molecular weight of 607.26 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide is sourced from PubChem (CID 126329596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).