2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine

C20H27Cl4NO4 — CID 54326942

IUPAC2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine
SMILESCCCCOCC=NOCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C20H27Cl4NO4/c1-2-3-9-26-13-8-25-29-11-6-4-5-10-28-20-17(21)14-16(15-18(20)22)27-12-7-19(23)24/h7-8,14-15H,2-6,9-13H2,1H3
InChIKeySVPIGIYEFBGLKO-UHFFFAOYSA-N
MW487.25 g/mol
LogP7.06
Rot. Bonds16

About 2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine

2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine (PubChem CID 54326942) has the molecular formula C20H27Cl4NO4 and a molecular weight of 487.25 g/mol. Its IUPAC name is 2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine.

Molecular Properties

Compound Name2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine
PubChem CID54326942
Molecular FormulaC20H27Cl4NO4
Molecular Weight487.25 g/mol
Exact Mass485.07
IUPAC Name2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine
SMILESCCCCOCC=NOCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C20H27Cl4NO4/c1-2-3-9-26-13-8-25-29-11-6-4-5-10-28-20-17(21)14-16(15-18(20)22)27-12-7-19(23)24/h7-8,14-15H,2-6,9-13H2,1H3
InChIKeySVPIGIYEFBGLKO-UHFFFAOYSA-N
XLogP7.06
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.25
LogP ≤ 57.06
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 2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine?
The IUPAC name of 2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine (CID 54326942) is 2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine.
What is the SMILES notation for 2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine?
The canonical SMILES for 2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine is CCCCOCC=NOCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.
What is the InChIKey of 2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine?
The InChIKey is SVPIGIYEFBGLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl4NO4/c1-2-3-9-26-13-8-25-29-11-6-4-5-10-28-20-17(21)14-16(15-18(20)22)27-12-7-19(23)24/h7-8,14-15H,2-6,9-13H2,1H3.
What are the key properties of 2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine?
2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine has a molecular weight of 487.25 g/mol, XLogP of 7.06, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine is sourced from PubChem (CID 54326942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).