(E)-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxy]methanimine

C19H19Cl4NO3S — CID 18430260

IUPAC(E)-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxy]methanimine
SMILESCC(C)(C)O/N=C/c1ccc(COc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)s1
InChIInChI=1S/C19H19Cl4NO3S/c1-19(2,3)27-24-10-13-4-5-14(28-13)11-26-18-15(20)8-12(9-16(18)21)25-7-6-17(22)23/h4-6,8-10H,7,11H2,1-3H3/b24-10+
InChIKeyVSPWDPKJPMDKMS-YSURURNPSA-N
MW483.24 g/mol
LogP7.48
Rot. Bonds8

About (E)-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxy]methanimine

(E)-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxy]methanimine (PubChem CID 18430260) has the molecular formula C19H19Cl4NO3S and a molecular weight of 483.24 g/mol. Its IUPAC name is (E)-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxy]methanimine.

Molecular Properties

Compound Name(E)-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxy]methanimine
PubChem CID18430260
Molecular FormulaC19H19Cl4NO3S
Molecular Weight483.24 g/mol
Exact Mass480.98
IUPAC Name(E)-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxy]methanimine
SMILESCC(C)(C)O/N=C/c1ccc(COc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)s1
InChIInChI=1S/C19H19Cl4NO3S/c1-19(2,3)27-24-10-13-4-5-14(28-13)11-26-18-15(20)8-12(9-16(18)21)25-7-6-17(22)23/h4-6,8-10H,7,11H2,1-3H3/b24-10+
InChIKeyVSPWDPKJPMDKMS-YSURURNPSA-N
XLogP7.48
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.24
LogP ≤ 57.48
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxy]methanimine?
The IUPAC name of (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) is (E)-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxy]methanimine.
What is the SMILES notation for (E)-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxy]methanimine?
The canonical SMILES for (E)-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxy]methanimine is CC(C)(C)O/N=C/c1ccc(COc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)s1.
What is the InChIKey of (E)-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxy]methanimine?
The InChIKey is VSPWDPKJPMDKMS-YSURURNPSA-N. The full InChI is InChI=1S/C19H19Cl4NO3S/c1-19(2,3)27-24-10-13-4-5-14(28-13)11-26-18-15(20)8-12(9-16(18)21)25-7-6-17(22)23/h4-6,8-10H,7,11H2,1-3H3/b24-10+.
What are the key properties of (E)-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxy]methanimine?
(E)-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxy]methanimine has a molecular weight of 483.24 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]thiophen-2-yl]-N-[(2-methylpropan-2-yl)oxy]methanimine is sourced from PubChem (CID 18430260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).