(Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine

C24H31NO4 — CID 59905196

About (Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine

(Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine (PubChem CID 59905196) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is (Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine.

Molecular Properties

• Compound Name: (Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine
• PubChem CID: 59905196
• Molecular Formula: C24H31NO4
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.23
• IUPAC Name: (Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine
• SMILES: C/C=C/COc1cc(C)c(OCCCc2cccc(OC/C=N\OC)c2)c(C)c1
• InChI: InChI=1S/C24H31NO4/c1-5-6-13-27-23-16-19(2)24(20(3)17-23)29-14-8-10-21-9-7-11-22(18-21)28-15-12-25-26-4/h5-7,9,11-12,16-18H,8,10,13-15H2,1-4H3/b6-5+,25-12-
• InChIKey: RVRHVFJTLCNDTN-QUXCSYDWSA-N
• XLogP: 5.28
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine?

The IUPAC name of (Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine (CID 59905196) is (Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine.

What is the SMILES notation for (Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine?

The canonical SMILES for (Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine is C/C=C/COc1cc(C)c(OCCCc2cccc(OC/C=N\OC)c2)c(C)c1.

What is the InChIKey of (Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine?

The InChIKey is RVRHVFJTLCNDTN-QUXCSYDWSA-N. The full InChI is InChI=1S/C24H31NO4/c1-5-6-13-27-23-16-19(2)24(20(3)17-23)29-14-8-10-21-9-7-11-22(18-21)28-15-12-25-26-4/h5-7,9,11-12,16-18H,8,10,13-15H2,1-4H3/b6-5+,25-12-.

What are the key properties of (Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine?

(Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine has a molecular weight of 397.52 g/mol, XLogP of 5.28, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine is sourced from PubChem (CID 59905196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).