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

C25H24IN3O7 — CID 126317074

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

3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide (PubChem CID 126317074) has the molecular formula C25H24IN3O7 and a molecular weight of 605.39 g/mol. Its IUPAC name is 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
• PubChem CID: 126317074
• Molecular Formula: C25H24IN3O7
• Molecular Weight: 605.39 g/mol
• Exact Mass: 605.07
• IUPAC Name: 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
• SMILES: CCOc1cc(C(=O)N/N=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1OC
• InChI: InChI=1S/C25H24IN3O7/c1-4-35-22-13-18(7-10-21(22)33-2)25(30)28-27-14-17-11-20(26)24(23(12-17)34-3)36-15-16-5-8-19(9-6-16)29(31)32/h5-14H,4,15H2,1-3H3,(H,28,30)/b27-14+
• InChIKey: DDSBCZIQIKNXLX-MZJWZYIUSA-N
• XLogP: 4.96
• TPSA: 121.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.39
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide?

The IUPAC name of 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide (CID 126317074) is 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide.

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

The canonical SMILES for 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide is CCOc1cc(C(=O)N/N=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1OC.

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

The InChIKey is DDSBCZIQIKNXLX-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H24IN3O7/c1-4-35-22-13-18(7-10-21(22)33-2)25(30)28-27-14-17-11-20(26)24(23(12-17)34-3)36-15-16-5-8-19(9-6-16)29(31)32/h5-14H,4,15H2,1-3H3,(H,28,30)/b27-14+.

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

3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide has a molecular weight of 605.39 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide is sourced from PubChem (CID 126317074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).