2-[4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylphenoxy]-N-[(2-methylpropan-2-yl)oxy]ethanimine

C21H23Cl2NO3S — CID 139900585

IUPAC2-[4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylphenoxy]-N-[(2-methylpropan-2-yl)oxy]ethanimine
SMILESCC(C)(C)ON=CCOc1ccc(Sc2ccc(OCC=C(Cl)Cl)cc2)cc1
InChIInChI=1S/C21H23Cl2NO3S/c1-21(2,3)27-24-13-15-26-17-6-10-19(11-7-17)28-18-8-4-16(5-9-18)25-14-12-20(22)23/h4-13H,14-15H2,1-3H3
InChIKeyIKHWFDBUBHZPBX-UHFFFAOYSA-N
MW440.39 g/mol
LogP6.72
Rot. Bonds9

About 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylphenoxy]-N-[(2-methylpropan-2-yl)oxy]ethanimine

2-[4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylphenoxy]-N-[(2-methylpropan-2-yl)oxy]ethanimine (PubChem CID 139900585) has the molecular formula C21H23Cl2NO3S and a molecular weight of 440.39 g/mol. Its IUPAC name is 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylphenoxy]-N-[(2-methylpropan-2-yl)oxy]ethanimine.

Molecular Properties

Compound Name2-[4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylphenoxy]-N-[(2-methylpropan-2-yl)oxy]ethanimine
PubChem CID139900585
Molecular FormulaC21H23Cl2NO3S
Molecular Weight440.39 g/mol
Exact Mass439.08
IUPAC Name2-[4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylphenoxy]-N-[(2-methylpropan-2-yl)oxy]ethanimine
SMILESCC(C)(C)ON=CCOc1ccc(Sc2ccc(OCC=C(Cl)Cl)cc2)cc1
InChIInChI=1S/C21H23Cl2NO3S/c1-21(2,3)27-24-13-15-26-17-6-10-19(11-7-17)28-18-8-4-16(5-9-18)25-14-12-20(22)23/h4-13H,14-15H2,1-3H3
InChIKeyIKHWFDBUBHZPBX-UHFFFAOYSA-N
XLogP6.72
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.39
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[2-[(2-methylpropan-2-yl)oxyimino]ethyl]aniline
CID 139900506
2-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-[(2-methylpropan-2-yl)oxy]propan-1-imine
CID 139900552
2-bromo-1-(3,3-dichloroprop-2-enoxy)-4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylbenzene
CID 21466215
4-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenyl]-N-[(2-methylpropan-2-yl)oxy]butan-2-imine
CID 139900475
1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanyl-2-propylbenzene
CID 21466145
1-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-N-(2,2-dimethylpropoxy)propan-2-imine
CID 139900542
6-[4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-naphthalen-1-imine
CID 139900584
2-butyl-1-(3,3-dichloroprop-2-enoxy)-4-(4-ethoxyphenyl)sulfanylbenzene
CID 21466341
(E)-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxy]methanimine
CID 18430260
4-(3,3-dichloroprop-2-enoxy)-N-[4-(2-methoxyimino-3,3-dimethylbutoxy)phenyl]-N-methylaniline
CID 139900568
[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenyl] N-[(2-methylpropan-2-yl)oxy]ethanimidate
CID 173216330
[4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate
CID 18504661

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylphenoxy]-N-[(2-methylpropan-2-yl)oxy]ethanimine?
The IUPAC name of 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylphenoxy]-N-[(2-methylpropan-2-yl)oxy]ethanimine (CID 139900585) is 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylphenoxy]-N-[(2-methylpropan-2-yl)oxy]ethanimine.
What is the SMILES notation for 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylphenoxy]-N-[(2-methylpropan-2-yl)oxy]ethanimine?
The canonical SMILES for 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylphenoxy]-N-[(2-methylpropan-2-yl)oxy]ethanimine is CC(C)(C)ON=CCOc1ccc(Sc2ccc(OCC=C(Cl)Cl)cc2)cc1.
What is the InChIKey of 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylphenoxy]-N-[(2-methylpropan-2-yl)oxy]ethanimine?
The InChIKey is IKHWFDBUBHZPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO3S/c1-21(2,3)27-24-13-15-26-17-6-10-19(11-7-17)28-18-8-4-16(5-9-18)25-14-12-20(22)23/h4-13H,14-15H2,1-3H3.
What are the key properties of 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylphenoxy]-N-[(2-methylpropan-2-yl)oxy]ethanimine?
2-[4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylphenoxy]-N-[(2-methylpropan-2-yl)oxy]ethanimine has a molecular weight of 440.39 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,3-dichloroprop-2-enoxy)phenyl]sulfanylphenoxy]-N-[(2-methylpropan-2-yl)oxy]ethanimine is sourced from PubChem (CID 139900585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).