N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

C30H26ClN3O6 — CID 126328691

About N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (PubChem CID 126328691) has the molecular formula C30H26ClN3O6 and a molecular weight of 560.01 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
• PubChem CID: 126328691
• Molecular Formula: C30H26ClN3O6
• Molecular Weight: 560.01 g/mol
• Exact Mass: 559.15
• IUPAC Name: N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
• SMILES: CCOc1cc(C(=O)N/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)ccc1OCc1ccccc1
• InChI: InChI=1S/C30H26ClN3O6/c1-2-38-29-17-24(11-15-28(29)40-19-21-6-4-3-5-7-21)30(35)33-32-18-23-10-14-27(26(31)16-23)39-20-22-8-12-25(13-9-22)34(36)37/h3-18H,2,19-20H2,1H3,(H,33,35)/b32-18+
• InChIKey: KHTLTRYCHYGMRO-KCSSXMTESA-N
• XLogP: 6.57
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.01
LogP ≤ 5	6.57
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-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?

The IUPAC name of N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (CID 126328691) is N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.

What is the SMILES notation for N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?

The canonical SMILES for N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is CCOc1cc(C(=O)N/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)ccc1OCc1ccccc1.

What is the InChIKey of N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?

The InChIKey is KHTLTRYCHYGMRO-KCSSXMTESA-N. The full InChI is InChI=1S/C30H26ClN3O6/c1-2-38-29-17-24(11-15-28(29)40-19-21-6-4-3-5-7-21)30(35)33-32-18-23-10-14-27(26(31)16-23)39-20-22-8-12-25(13-9-22)34(36)37/h3-18H,2,19-20H2,1H3,(H,33,35)/b32-18+.

What are the key properties of N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?

N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide has a molecular weight of 560.01 g/mol, XLogP of 6.57, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126328691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).