N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C24H20Cl2N2O4 — CID 126371372

About N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 126371372) has the molecular formula C24H20Cl2N2O4 and a molecular weight of 471.34 g/mol. Its IUPAC name is N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• PubChem CID: 126371372
• Molecular Formula: C24H20Cl2N2O4
• Molecular Weight: 471.34 g/mol
• Exact Mass: 470.08
• IUPAC Name: N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• SMILES: O=C(Cc1ccc2c(c1)OCCO2)N/N=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C24H20Cl2N2O4/c25-19-6-5-18(21(26)13-19)15-32-20-3-1-2-17(10-20)14-27-28-24(29)12-16-4-7-22-23(11-16)31-9-8-30-22/h1-7,10-11,13-14H,8-9,12,15H2,(H,28,29)/b27-14+
• InChIKey: XOEBMUGZDOCZTB-MZJWZYIUSA-N
• XLogP: 5.04
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.34
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The IUPAC name of N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 126371372) is N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

What is the SMILES notation for N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The canonical SMILES for N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(Cc1ccc2c(c1)OCCO2)N/N=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1.

What is the InChIKey of N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The InChIKey is XOEBMUGZDOCZTB-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H20Cl2N2O4/c25-19-6-5-18(21(26)13-19)15-32-20-3-1-2-17(10-20)14-27-28-24(29)12-16-4-7-22-23(11-16)31-9-8-30-22/h1-7,10-11,13-14H,8-9,12,15H2,(H,28,29)/b27-14+.

What are the key properties of N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 471.34 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 126371372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).