N-butoxy-1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoroethanimine

C23H22Cl4F3NO3 — CID 54024588

IUPACN-butoxy-1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoroethanimine
SMILESCCCCON=C(c1ccc(CCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C23H22Cl4F3NO3/c1-2-3-10-34-31-22(23(28,29)30)16-6-4-15(5-7-16)8-11-33-21-18(24)13-17(14-19(21)25)32-12-9-20(26)27/h4-7,9,13-14H,2-3,8,10-12H2,1H3
InChIKeyLBGYVHURXODAQY-UHFFFAOYSA-N
MW559.24 g/mol
LogP8.40
Rot. Bonds12

About N-butoxy-1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoroethanimine

N-butoxy-1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoroethanimine (PubChem CID 54024588) has the molecular formula C23H22Cl4F3NO3 and a molecular weight of 559.24 g/mol. Its IUPAC name is N-butoxy-1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoroethanimine.

Molecular Properties

Compound NameN-butoxy-1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoroethanimine
PubChem CID54024588
Molecular FormulaC23H22Cl4F3NO3
Molecular Weight559.24 g/mol
Exact Mass557.03
IUPAC NameN-butoxy-1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoroethanimine
SMILESCCCCON=C(c1ccc(CCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C23H22Cl4F3NO3/c1-2-3-10-34-31-22(23(28,29)30)16-6-4-15(5-7-16)8-11-33-21-18(24)13-17(14-19(21)25)32-12-9-20(26)27/h4-7,9,13-14H,2-3,8,10-12H2,1H3
InChIKeyLBGYVHURXODAQY-UHFFFAOYSA-N
XLogP8.40
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.24
LogP ≤ 58.40
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 N-butoxy-1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoroethanimine?
The IUPAC name of N-butoxy-1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoroethanimine (CID 54024588) is N-butoxy-1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoroethanimine.
What is the SMILES notation for N-butoxy-1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoroethanimine?
The canonical SMILES for N-butoxy-1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoroethanimine is CCCCON=C(c1ccc(CCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1)C(F)(F)F.
What is the InChIKey of N-butoxy-1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoroethanimine?
The InChIKey is LBGYVHURXODAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl4F3NO3/c1-2-3-10-34-31-22(23(28,29)30)16-6-4-15(5-7-16)8-11-33-21-18(24)13-17(14-19(21)25)32-12-9-20(26)27/h4-7,9,13-14H,2-3,8,10-12H2,1H3.
What are the key properties of N-butoxy-1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoroethanimine?
N-butoxy-1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoroethanimine has a molecular weight of 559.24 g/mol, XLogP of 8.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butoxy-1-[4-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethyl]phenyl]-2,2,2-trifluoroethanimine is sourced from PubChem (CID 54024588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).