3-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-methylbenzamide

C24H21ClFIN2O3 — CID 126061952

About 3-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-methylbenzamide

3-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-methylbenzamide (PubChem CID 126061952) has the molecular formula C24H21ClFIN2O3 and a molecular weight of 566.80 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-methylbenzamide
• PubChem CID: 126061952
• Molecular Formula: C24H21ClFIN2O3
• Molecular Weight: 566.80 g/mol
• Exact Mass: 566.03
• IUPAC Name: 3-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-methylbenzamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2ccc(C)c(Cl)c2)cc(I)c1OCc1ccccc1F
• InChI: InChI=1S/C24H21ClFIN2O3/c1-3-31-22-11-16(13-28-29-24(30)17-9-8-15(2)19(25)12-17)10-21(27)23(22)32-14-18-6-4-5-7-20(18)26/h4-13H,3,14H2,1-2H3,(H,29,30)/b28-13-
• InChIKey: ZIPYJTTWPLVABI-QDTIIGTASA-N
• XLogP: 6.13
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.80
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-methylbenzamide?

The IUPAC name of 3-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-methylbenzamide (CID 126061952) is 3-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-methylbenzamide.

What is the SMILES notation for 3-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-methylbenzamide?

The canonical SMILES for 3-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-methylbenzamide is CCOc1cc(/C=N\NC(=O)c2ccc(C)c(Cl)c2)cc(I)c1OCc1ccccc1F.

What is the InChIKey of 3-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-methylbenzamide?

The InChIKey is ZIPYJTTWPLVABI-QDTIIGTASA-N. The full InChI is InChI=1S/C24H21ClFIN2O3/c1-3-31-22-11-16(13-28-29-24(30)17-9-8-15(2)19(25)12-17)10-21(27)23(22)32-14-18-6-4-5-7-20(18)26/h4-13H,3,14H2,1-2H3,(H,29,30)/b28-13-.

What are the key properties of 3-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-methylbenzamide?

3-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-methylbenzamide has a molecular weight of 566.80 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 126061952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).