N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide

C28H28Cl2IN3O4 — CID 3376367

About N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide

N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide (PubChem CID 3376367) has the molecular formula C28H28Cl2IN3O4 and a molecular weight of 668.36 g/mol. Its IUPAC name is N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide.

Molecular Properties

• Compound Name: N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
• PubChem CID: 3376367
• Molecular Formula: C28H28Cl2IN3O4
• Molecular Weight: 668.36 g/mol
• Exact Mass: 667.05
• IUPAC Name: N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
• SMILES: CCOc1cc(C=NNC(=O)CCC(=O)Nc2cc(C)ccc2C)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H28Cl2IN3O4/c1-4-37-25-13-19(12-23(31)28(25)38-16-20-7-8-21(29)14-22(20)30)15-32-34-27(36)10-9-26(35)33-24-11-17(2)5-6-18(24)3/h5-8,11-15H,4,9-10,16H2,1-3H3,(H,33,35)(H,34,36)
• InChIKey: FRKASUIFTYULHR-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.36
LogP ≤ 5	7.06
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-ethoxy-5-iodophenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide?

The IUPAC name of N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide (CID 3376367) is N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide.

What is the SMILES notation for N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide?

The canonical SMILES for N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide is CCOc1cc(C=NNC(=O)CCC(=O)Nc2cc(C)ccc2C)cc(I)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide?

The InChIKey is FRKASUIFTYULHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2IN3O4/c1-4-37-25-13-19(12-23(31)28(25)38-16-20-7-8-21(29)14-22(20)30)15-32-34-27(36)10-9-26(35)33-24-11-17(2)5-6-18(24)3/h5-8,11-15H,4,9-10,16H2,1-3H3,(H,33,35)(H,34,36).

What are the key properties of N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide?

N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide has a molecular weight of 668.36 g/mol, XLogP of 7.06, 11 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-ethoxy-5-iodophenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide is sourced from PubChem (CID 3376367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).