1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]phenyl]-N-(2-methylpropoxy)methanimine

C22H23Cl4NO4 — CID 54139366

IUPAC1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]phenyl]-N-(2-methylpropoxy)methanimine
SMILESCC(C)CON=Cc1ccc(OCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=1S/C22H23Cl4NO4/c1-15(2)14-31-27-13-16-3-5-17(6-4-16)29-9-10-30-22-19(23)11-18(12-20(22)24)28-8-7-21(25)26/h3-7,11-13,15H,8-10,14H2,1-2H3
InChIKeyNZZQGXGVQINEKF-UHFFFAOYSA-N
MW507.24 g/mol
LogP7.16
Rot. Bonds12

About 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]phenyl]-N-(2-methylpropoxy)methanimine

1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]phenyl]-N-(2-methylpropoxy)methanimine (PubChem CID 54139366) has the molecular formula C22H23Cl4NO4 and a molecular weight of 507.24 g/mol. Its IUPAC name is 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]phenyl]-N-(2-methylpropoxy)methanimine.

Molecular Properties

Compound Name1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]phenyl]-N-(2-methylpropoxy)methanimine
PubChem CID54139366
Molecular FormulaC22H23Cl4NO4
Molecular Weight507.24 g/mol
Exact Mass505.04
IUPAC Name1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]phenyl]-N-(2-methylpropoxy)methanimine
SMILESCC(C)CON=Cc1ccc(OCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=1S/C22H23Cl4NO4/c1-15(2)14-31-27-13-16-3-5-17(6-4-16)29-9-10-30-22-19(23)11-18(12-20(22)24)28-8-7-21(25)26/h3-7,11-13,15H,8-10,14H2,1-2H3
InChIKeyNZZQGXGVQINEKF-UHFFFAOYSA-N
XLogP7.16
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.24
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]phenyl]-N-(2-methylpropoxy)methanimine?
The IUPAC name of 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]phenyl]-N-(2-methylpropoxy)methanimine (CID 54139366) is 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]phenyl]-N-(2-methylpropoxy)methanimine.
What is the SMILES notation for 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]phenyl]-N-(2-methylpropoxy)methanimine?
The canonical SMILES for 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]phenyl]-N-(2-methylpropoxy)methanimine is CC(C)CON=Cc1ccc(OCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1.
What is the InChIKey of 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]phenyl]-N-(2-methylpropoxy)methanimine?
The InChIKey is NZZQGXGVQINEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl4NO4/c1-15(2)14-31-27-13-16-3-5-17(6-4-16)29-9-10-30-22-19(23)11-18(12-20(22)24)28-8-7-21(25)26/h3-7,11-13,15H,8-10,14H2,1-2H3.
What are the key properties of 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]phenyl]-N-(2-methylpropoxy)methanimine?
1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]phenyl]-N-(2-methylpropoxy)methanimine has a molecular weight of 507.24 g/mol, XLogP of 7.16, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]phenyl]-N-(2-methylpropoxy)methanimine is sourced from PubChem (CID 54139366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).