N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine

C24H24Cl4F3NO3 — CID 56997387

IUPACN-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(NOCCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24Cl4F3NO3/c1-16(17-6-8-18(9-7-17)24(29,30)31)32-35-12-5-3-2-4-11-34-23-20(25)14-19(15-21(23)26)33-13-10-22(27)28/h6-10,14-15,32H,1-5,11-13H2
InChIKeyWJHWPGKJMYCLON-UHFFFAOYSA-N
MW573.27 g/mol
LogP8.84
Rot. Bonds14

About N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine

N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine (PubChem CID 56997387) has the molecular formula C24H24Cl4F3NO3 and a molecular weight of 573.27 g/mol. Its IUPAC name is N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine.

Molecular Properties

Compound NameN-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
PubChem CID56997387
Molecular FormulaC24H24Cl4F3NO3
Molecular Weight573.27 g/mol
Exact Mass571.05
IUPAC NameN-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(NOCCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24Cl4F3NO3/c1-16(17-6-8-18(9-7-17)24(29,30)31)32-35-12-5-3-2-4-11-34-23-20(25)14-19(15-21(23)26)33-13-10-22(27)28/h6-10,14-15,32H,1-5,11-13H2
InChIKeyWJHWPGKJMYCLON-UHFFFAOYSA-N
XLogP8.84
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.27
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The IUPAC name of N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine (CID 56997387) is N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine.
What is the SMILES notation for N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The canonical SMILES for N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine is C=C(NOCCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The InChIKey is WJHWPGKJMYCLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl4F3NO3/c1-16(17-6-8-18(9-7-17)24(29,30)31)32-35-12-5-3-2-4-11-34-23-20(25)14-19(15-21(23)26)33-13-10-22(27)28/h6-10,14-15,32H,1-5,11-13H2.
What are the key properties of N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine has a molecular weight of 573.27 g/mol, XLogP of 8.84, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine is sourced from PubChem (CID 56997387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).