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

C24H25Cl3F3NO3 — CID 57306528

IUPACN-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(NOCCCCCOc1c(C)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H25Cl3F3NO3/c1-16-14-20(32-13-10-22(26)27)15-21(25)23(16)33-11-4-3-5-12-34-31-17(2)18-6-8-19(9-7-18)24(28,29)30/h6-10,14-15,31H,2-5,11-13H2,1H3
InChIKeyRIIMHLRVKIQWHP-UHFFFAOYSA-N
MW538.82 g/mol
LogP8.11
Rot. Bonds13

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

N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine (PubChem CID 57306528) has the molecular formula C24H25Cl3F3NO3 and a molecular weight of 538.82 g/mol. Its IUPAC name is N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine.

Molecular Properties

Compound NameN-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
PubChem CID57306528
Molecular FormulaC24H25Cl3F3NO3
Molecular Weight538.82 g/mol
Exact Mass537.09
IUPAC NameN-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine
SMILESC=C(NOCCCCCOc1c(C)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H25Cl3F3NO3/c1-16-14-20(32-13-10-22(26)27)15-21(25)23(16)33-11-4-3-5-12-34-31-17(2)18-6-8-19(9-7-18)24(28,29)30/h6-10,14-15,31H,2-5,11-13H2,1H3
InChIKeyRIIMHLRVKIQWHP-UHFFFAOYSA-N
XLogP8.11
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 58.11
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-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The IUPAC name of N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine (CID 57306528) is N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine.
What is the SMILES notation for N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The canonical SMILES for N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine is C=C(NOCCCCCOc1c(C)cc(OCC=C(Cl)Cl)cc1Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
The InChIKey is RIIMHLRVKIQWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl3F3NO3/c1-16-14-20(32-13-10-22(26)27)15-21(25)23(16)33-11-4-3-5-12-34-31-17(2)18-6-8-19(9-7-18)24(28,29)30/h6-10,14-15,31H,2-5,11-13H2,1H3.
What are the key properties of N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine?
N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine has a molecular weight of 538.82 g/mol, XLogP of 8.11, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethenamine is sourced from PubChem (CID 57306528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).