N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

C22H16Cl2F2N2O2 — CID 126261968

About N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126261968) has the molecular formula C22H16Cl2F2N2O2 and a molecular weight of 449.28 g/mol. Its IUPAC name is N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
• PubChem CID: 126261968
• Molecular Formula: C22H16Cl2F2N2O2
• Molecular Weight: 449.28 g/mol
• Exact Mass: 448.06
• IUPAC Name: N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
• SMILES: O=C(Cc1ccc(F)cc1)N/N=C/c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1
• InChI: InChI=1S/C22H16Cl2F2N2O2/c23-19-9-16(12-27-28-21(29)11-14-4-6-17(25)7-5-14)10-20(24)22(19)30-13-15-2-1-3-18(26)8-15/h1-10,12H,11,13H2,(H,28,29)/b27-12+
• InChIKey: ZQXNUFBQTFYYGX-KKMKTNMSSA-N
• XLogP: 5.54
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.28
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126261968) is N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)N/N=C/c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1.

What is the InChIKey of N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?

The InChIKey is ZQXNUFBQTFYYGX-KKMKTNMSSA-N. The full InChI is InChI=1S/C22H16Cl2F2N2O2/c23-19-9-16(12-27-28-21(29)11-14-4-6-17(25)7-5-14)10-20(24)22(19)30-13-15-2-1-3-18(26)8-15/h1-10,12H,11,13H2,(H,28,29)/b27-12+.

What are the key properties of N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?

N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 449.28 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126261968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).