(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine

C18H23Cl4NO3 — CID 18429969

IUPAC(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine
SMILESCCC/C=N/OCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C18H23Cl4NO3/c1-2-3-8-23-26-10-6-4-5-9-25-18-15(19)12-14(13-16(18)20)24-11-7-17(21)22/h7-8,12-13H,2-6,9-11H2,1H3/b23-8+
InChIKeyWHTFTMFDCZEQGR-LIMNOBDPSA-N
MW443.20 g/mol
LogP7.04
Rot. Bonds13

About (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine

(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine (PubChem CID 18429969) has the molecular formula C18H23Cl4NO3 and a molecular weight of 443.20 g/mol. Its IUPAC name is (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine.

Molecular Properties

Compound Name(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine
PubChem CID18429969
Molecular FormulaC18H23Cl4NO3
Molecular Weight443.20 g/mol
Exact Mass441.04
IUPAC Name(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine
SMILESCCC/C=N/OCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C18H23Cl4NO3/c1-2-3-8-23-26-10-6-4-5-9-25-18-15(19)12-14(13-16(18)20)24-11-7-17(21)22/h7-8,12-13H,2-6,9-11H2,1H3/b23-8+
InChIKeyWHTFTMFDCZEQGR-LIMNOBDPSA-N
XLogP7.04
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.20
LogP ≤ 57.04
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-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine?
The IUPAC name of (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine (CID 18429969) is (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine.
What is the SMILES notation for (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine?
The canonical SMILES for (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine is CCC/C=N/OCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.
What is the InChIKey of (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine?
The InChIKey is WHTFTMFDCZEQGR-LIMNOBDPSA-N. The full InChI is InChI=1S/C18H23Cl4NO3/c1-2-3-8-23-26-10-6-4-5-9-25-18-15(19)12-14(13-16(18)20)24-11-7-17(21)22/h7-8,12-13H,2-6,9-11H2,1H3/b23-8+.
What are the key properties of (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine?
(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine has a molecular weight of 443.20 g/mol, XLogP of 7.04, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine is sourced from PubChem (CID 18429969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).