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

C22H17I2N3O4 — CID 19060851

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

N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide (PubChem CID 19060851) has the molecular formula C22H17I2N3O4 and a molecular weight of 641.20 g/mol. Its IUPAC name is N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
• PubChem CID: 19060851
• Molecular Formula: C22H17I2N3O4
• Molecular Weight: 641.20 g/mol
• Exact Mass: 640.93
• IUPAC Name: N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)N/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1
• InChI: InChI=1S/C22H17I2N3O4/c1-14-4-2-3-5-18(14)22(28)26-25-12-16-10-19(23)21(20(24)11-16)31-13-15-6-8-17(9-7-15)27(29)30/h2-12H,13H2,1H3,(H,26,28)/b25-12+
• InChIKey: VQKVVILNSVWCLU-BRJLIKDPSA-N
• XLogP: 5.46
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.20
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide?

The IUPAC name of N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide (CID 19060851) is N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide.

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

The canonical SMILES for N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide is Cc1ccccc1C(=O)N/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1.

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

The InChIKey is VQKVVILNSVWCLU-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H17I2N3O4/c1-14-4-2-3-5-18(14)22(28)26-25-12-16-10-19(23)21(20(24)11-16)31-13-15-6-8-17(9-7-15)27(29)30/h2-12H,13H2,1H3,(H,26,28)/b25-12+.

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

N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide has a molecular weight of 641.20 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide is sourced from PubChem (CID 19060851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).