(E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine

C22H22ClN3O4 — CID 173489956

About (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine

(E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine (PubChem CID 173489956) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine.

Molecular Properties

• Compound Name: (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine
• PubChem CID: 173489956
• Molecular Formula: C22H22ClN3O4
• Molecular Weight: 427.89 g/mol
• Exact Mass: 427.13
• IUPAC Name: (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine
• SMILES: CO/N=C/c1c(C)nn(C)c1Oc1ccc(Oc2ccc(O/C(C)=C/Cl)cc2)cc1
• InChI: InChI=1S/C22H22ClN3O4/c1-15(13-23)28-17-5-7-18(8-6-17)29-19-9-11-20(12-10-19)30-22-21(14-24-27-4)16(2)25-26(22)3/h5-14H,1-4H3/b15-13+,24-14+
• InChIKey: NMQJLGZIQOXTMA-IYUAVNSXSA-N
• XLogP: 5.77
• TPSA: 67.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.89
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine?

The IUPAC name of (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine (CID 173489956) is (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine.

What is the SMILES notation for (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine?

The canonical SMILES for (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine is CO/N=C/c1c(C)nn(C)c1Oc1ccc(Oc2ccc(O/C(C)=C/Cl)cc2)cc1.

What is the InChIKey of (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine?

The InChIKey is NMQJLGZIQOXTMA-IYUAVNSXSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-15(13-23)28-17-5-7-18(8-6-17)29-19-9-11-20(12-10-19)30-22-21(14-24-27-4)16(2)25-26(22)3/h5-14H,1-4H3/b15-13+,24-14+.

What are the key properties of (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine?

(E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine has a molecular weight of 427.89 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine is sourced from PubChem (CID 173489956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).