N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide

C29H24IN3O6 — CID 19657835

About N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide

N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide (PubChem CID 19657835) has the molecular formula C29H24IN3O6 and a molecular weight of 637.43 g/mol. Its IUPAC name is N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide
• PubChem CID: 19657835
• Molecular Formula: C29H24IN3O6
• Molecular Weight: 637.43 g/mol
• Exact Mass: 637.07
• IUPAC Name: N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccccc2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H24IN3O6/c1-37-27-16-22(15-25(30)28(27)39-19-21-11-13-23(14-12-21)33(35)36)17-31-32-29(34)24-9-5-6-10-26(24)38-18-20-7-3-2-4-8-20/h2-17H,18-19H2,1H3,(H,32,34)/b31-17+
• InChIKey: KMADTUGRIXYLLL-KBVAKVRCSA-N
• XLogP: 6.13
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.43
LogP ≤ 5	6.13
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-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide?

The IUPAC name of N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide (CID 19657835) is N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide.

What is the SMILES notation for N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide?

The canonical SMILES for N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide is COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccccc2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide?

The InChIKey is KMADTUGRIXYLLL-KBVAKVRCSA-N. The full InChI is InChI=1S/C29H24IN3O6/c1-37-27-16-22(15-25(30)28(27)39-19-21-11-13-23(14-12-21)33(35)36)17-31-32-29(34)24-9-5-6-10-26(24)38-18-20-7-3-2-4-8-20/h2-17H,18-19H2,1H3,(H,32,34)/b31-17+.

What are the key properties of N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide?

N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide has a molecular weight of 637.43 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide is sourced from PubChem (CID 19657835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).