(E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine

C19H25Cl4NO3 — CID 18429411

IUPAC(E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine
SMILESC/C(=N\OCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)C(C)(C)C
InChIInChI=1S/C19H25Cl4NO3/c1-13(19(2,3)4)24-27-9-6-5-8-26-18-15(20)11-14(12-16(18)21)25-10-7-17(22)23/h7,11-12H,5-6,8-10H2,1-4H3/b24-13+
InChIKeyHASUHAPZEKSQEM-ZMOGYAJESA-N
MW457.23 g/mol
LogP7.29
Rot. Bonds10

About (E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine

(E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine (PubChem CID 18429411) has the molecular formula C19H25Cl4NO3 and a molecular weight of 457.23 g/mol. Its IUPAC name is (E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine.

Molecular Properties

Compound Name(E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine
PubChem CID18429411
Molecular FormulaC19H25Cl4NO3
Molecular Weight457.23 g/mol
Exact Mass455.06
IUPAC Name(E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine
SMILESC/C(=N\OCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)C(C)(C)C
InChIInChI=1S/C19H25Cl4NO3/c1-13(19(2,3)4)24-27-9-6-5-8-26-18-15(20)11-14(12-16(18)21)25-10-7-17(22)23/h7,11-12H,5-6,8-10H2,1-4H3/b24-13+
InChIKeyHASUHAPZEKSQEM-ZMOGYAJESA-N
XLogP7.29
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.23
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine?
The IUPAC name of (E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine (CID 18429411) is (E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine.
What is the SMILES notation for (E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine?
The canonical SMILES for (E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine is C/C(=N\OCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)C(C)(C)C.
What is the InChIKey of (E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine?
The InChIKey is HASUHAPZEKSQEM-ZMOGYAJESA-N. The full InChI is InChI=1S/C19H25Cl4NO3/c1-13(19(2,3)4)24-27-9-6-5-8-26-18-15(20)11-14(12-16(18)21)25-10-7-17(22)23/h7,11-12H,5-6,8-10H2,1-4H3/b24-13+.
What are the key properties of (E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine?
(E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine has a molecular weight of 457.23 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine is sourced from PubChem (CID 18429411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).