N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide

C25H21Cl2FIN3O4 — CID 3373238

About N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide

N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide (PubChem CID 3373238) has the molecular formula C25H21Cl2FIN3O4 and a molecular weight of 644.27 g/mol. Its IUPAC name is N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide.

Molecular Properties

• Compound Name: N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
• PubChem CID: 3373238
• Molecular Formula: C25H21Cl2FIN3O4
• Molecular Weight: 644.27 g/mol
• Exact Mass: 642.99
• IUPAC Name: N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
• SMILES: COc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2F)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H21Cl2FIN3O4/c1-35-22-11-15(10-20(29)25(22)36-14-16-6-7-17(26)12-18(16)27)13-30-32-24(34)9-8-23(33)31-21-5-3-2-4-19(21)28/h2-7,10-13H,8-9,14H2,1H3,(H,31,33)(H,32,34)
• InChIKey: QVNSUPICPDFISU-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.27
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide?

The IUPAC name of N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide (CID 3373238) is N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide.

What is the SMILES notation for N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide?

The canonical SMILES for N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide is COc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2F)cc(I)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide?

The InChIKey is QVNSUPICPDFISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FIN3O4/c1-35-22-11-15(10-20(29)25(22)36-14-16-6-7-17(26)12-18(16)27)13-30-32-24(34)9-8-23(33)31-21-5-3-2-4-19(21)28/h2-7,10-13H,8-9,14H2,1H3,(H,31,33)(H,32,34).

What are the key properties of N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide?

N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide has a molecular weight of 644.27 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide is sourced from PubChem (CID 3373238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).