1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine

C24H25Cl2N3O4 — CID 91278900

About 1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine

1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine (PubChem CID 91278900) has the molecular formula C24H25Cl2N3O4 and a molecular weight of 490.39 g/mol. Its IUPAC name is 1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine.

Molecular Properties

• Compound Name: 1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine
• PubChem CID: 91278900
• Molecular Formula: C24H25Cl2N3O4
• Molecular Weight: 490.39 g/mol
• Exact Mass: 489.12
• IUPAC Name: 1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine
• SMILES: Cc1nn(C)c(Oc2ccc(Oc3ccc(OCC=C(Cl)Cl)cc3)cc2)c1C=NOC(C)C
• InChI: InChI=1S/C24H25Cl2N3O4/c1-16(2)33-27-15-22-17(3)28-29(4)24(22)32-21-11-9-20(10-12-21)31-19-7-5-18(6-8-19)30-14-13-23(25)26/h5-13,15-16H,14H2,1-4H3
• InChIKey: QAMXBHGYSCLKTC-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 67.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.39
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine?

The IUPAC name of 1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine (CID 91278900) is 1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine.

What is the SMILES notation for 1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine?

The canonical SMILES for 1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine is Cc1nn(C)c(Oc2ccc(Oc3ccc(OCC=C(Cl)Cl)cc3)cc2)c1C=NOC(C)C.

What is the InChIKey of 1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine?

The InChIKey is QAMXBHGYSCLKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O4/c1-16(2)33-27-15-22-17(3)28-29(4)24(22)32-21-11-9-20(10-12-21)31-19-7-5-18(6-8-19)30-14-13-23(25)26/h5-13,15-16H,14H2,1-4H3.

What are the key properties of 1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine?

1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine has a molecular weight of 490.39 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine is sourced from PubChem (CID 91278900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).