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

C29H24IN3O5 — CID 126397766

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

N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide (PubChem CID 126397766) has the molecular formula C29H24IN3O5 and a molecular weight of 621.43 g/mol. Its IUPAC name is N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
• PubChem CID: 126397766
• Molecular Formula: C29H24IN3O5
• Molecular Weight: 621.43 g/mol
• Exact Mass: 621.08
• IUPAC Name: N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
• SMILES: COc1cc(/C=N/NC(=O)C(c2ccccc2)c2ccccc2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H24IN3O5/c1-37-26-17-21(16-25(30)28(26)38-19-20-12-14-24(15-13-20)33(35)36)18-31-32-29(34)27(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-18,27H,19H2,1H3,(H,32,34)/b31-18+
• InChIKey: VYPJMGVLBIFEKM-FDAWAROLSA-N
• XLogP: 6.07
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.43
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-2,2-diphenylacetamide?

The IUPAC name of N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide (CID 126397766) is N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide.

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

The canonical SMILES for N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide is COc1cc(/C=N/NC(=O)C(c2ccccc2)c2ccccc2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is VYPJMGVLBIFEKM-FDAWAROLSA-N. The full InChI is InChI=1S/C29H24IN3O5/c1-37-26-17-21(16-25(30)28(26)38-19-20-12-14-24(15-13-20)33(35)36)18-31-32-29(34)27(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-18,27H,19H2,1H3,(H,32,34)/b31-18+.

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

N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide has a molecular weight of 621.43 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide is sourced from PubChem (CID 126397766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).