N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

C23H18IN3O7 — CID 4988714

About N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 4988714) has the molecular formula C23H18IN3O7 and a molecular weight of 575.32 g/mol. Its IUPAC name is N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 4988714
• Molecular Formula: C23H18IN3O7
• Molecular Weight: 575.32 g/mol
• Exact Mass: 575.02
• IUPAC Name: N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
• SMILES: COc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H18IN3O7/c1-31-21-9-15(11-25-26-23(28)16-4-7-19-20(10-16)34-13-33-19)8-18(24)22(21)32-12-14-2-5-17(6-3-14)27(29)30/h2-11H,12-13H2,1H3,(H,26,28)
• InChIKey: OPHXCDLAOQNYJP-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 121.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.32
LogP ≤ 5	4.28
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 N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 4988714) is N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is COc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?

The InChIKey is OPHXCDLAOQNYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18IN3O7/c1-31-21-9-15(11-25-26-23(28)16-4-7-19-20(10-16)34-13-33-19)8-18(24)22(21)32-12-14-2-5-17(6-3-14)27(29)30/h2-11H,12-13H2,1H3,(H,26,28).

What are the key properties of N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?

N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 575.32 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4988714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).