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

C23H20IN3O6 — CID 126156174

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

N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide (PubChem CID 126156174) has the molecular formula C23H20IN3O6 and a molecular weight of 561.33 g/mol. Its IUPAC name is N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
• PubChem CID: 126156174
• Molecular Formula: C23H20IN3O6
• Molecular Weight: 561.33 g/mol
• Exact Mass: 561.04
• IUPAC Name: N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N/N=C\c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)c1
• InChI: InChI=1S/C23H20IN3O6/c1-31-19-5-3-4-17(12-19)23(28)26-25-13-16-10-20(24)22(21(11-16)32-2)33-14-15-6-8-18(9-7-15)27(29)30/h3-13H,14H2,1-2H3,(H,26,28)/b25-13-
• InChIKey: UQRTVIYUDDMDJK-MXAYSNPKSA-N
• XLogP: 4.56
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.33
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide?

The IUPAC name of N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide (CID 126156174) is N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide.

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

The canonical SMILES for N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide is COc1cccc(C(=O)N/N=C\c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)c1.

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

The InChIKey is UQRTVIYUDDMDJK-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H20IN3O6/c1-31-19-5-3-4-17(12-19)23(28)26-25-13-16-10-20(24)22(21(11-16)32-2)33-14-15-6-8-18(9-7-15)27(29)30/h3-13H,14H2,1-2H3,(H,26,28)/b25-13-.

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

N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide has a molecular weight of 561.33 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide is sourced from PubChem (CID 126156174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).