N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine

C23H22Cl4F3NO3 — CID 57030421

IUPACN-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(NOCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H22Cl4F3NO3/c1-15(16-5-7-17(8-6-16)23(28,29)30)31-34-11-4-2-3-10-33-22-19(24)13-18(14-20(22)25)32-12-9-21(26)27/h5-9,13-14,31H,1-4,10-12H2
InChIKeySYNLNTGJZBIKIF-UHFFFAOYSA-N
MW559.24 g/mol
LogP8.45
Rot. Bonds13

About N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine

N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine (PubChem CID 57030421) has the molecular formula C23H22Cl4F3NO3 and a molecular weight of 559.24 g/mol. Its IUPAC name is N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine.

Molecular Properties

Compound NameN-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
PubChem CID57030421
Molecular FormulaC23H22Cl4F3NO3
Molecular Weight559.24 g/mol
Exact Mass557.03
IUPAC NameN-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(NOCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H22Cl4F3NO3/c1-15(16-5-7-17(8-6-16)23(28,29)30)31-34-11-4-2-3-10-33-22-19(24)13-18(14-20(22)25)32-12-9-21(26)27/h5-9,13-14,31H,1-4,10-12H2
InChIKeySYNLNTGJZBIKIF-UHFFFAOYSA-N
XLogP8.45
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.24
LogP ≤ 58.45
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-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The IUPAC name of N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine (CID 57030421) is N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine.
What is the SMILES notation for N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The canonical SMILES for N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine is C=C(NOCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The InChIKey is SYNLNTGJZBIKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl4F3NO3/c1-15(16-5-7-17(8-6-16)23(28,29)30)31-34-11-4-2-3-10-33-22-19(24)13-18(14-20(22)25)32-12-9-21(26)27/h5-9,13-14,31H,1-4,10-12H2.
What are the key properties of N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine has a molecular weight of 559.24 g/mol, XLogP of 8.45, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine is sourced from PubChem (CID 57030421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).