N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine

C24H26Cl2F3NO3 — CID 54482523

IUPACN-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCCON=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H26Cl2F3NO3/c1-3-19-15-21(31-13-10-22(25)26)14-17(2)23(19)32-11-4-5-12-33-30-16-18-6-8-20(9-7-18)24(27,28)29/h6-10,14-16H,3-5,11-13H2,1-2H3
InChIKeyXQAKTPLGEWZOIY-UHFFFAOYSA-N
MW504.38 g/mol
LogP7.48
Rot. Bonds12

About N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine

N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 54482523) has the molecular formula C24H26Cl2F3NO3 and a molecular weight of 504.38 g/mol. Its IUPAC name is N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound NameN-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
PubChem CID54482523
Molecular FormulaC24H26Cl2F3NO3
Molecular Weight504.38 g/mol
Exact Mass503.12
IUPAC NameN-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCCON=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H26Cl2F3NO3/c1-3-19-15-21(31-13-10-22(25)26)14-17(2)23(19)32-11-4-5-12-33-30-16-18-6-8-20(9-7-18)24(27,28)29/h6-10,14-16H,3-5,11-13H2,1-2H3
InChIKeyXQAKTPLGEWZOIY-UHFFFAOYSA-N
XLogP7.48
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.38
LogP ≤ 57.48
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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Related Compounds

N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 54026118
(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430274
N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 54513072
(E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430098
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butyl]-4-(trifluoromethyl)benzamide
CID 19356497
(E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine
CID 18430192
N-[4-[4-[(Z)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
CID 59910240
(NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine
CID 18429714
1-(4-chlorophenyl)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]methanimine
CID 54482117
(NE)-N-[3-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propylidene]hydroxylamine
CID 18430118
3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate
CID 173216311
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butyl]-5-(trifluoromethyl)pyridin-2-amine
CID 18504691

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (CID 54482523) is N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCCON=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is XQAKTPLGEWZOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2F3NO3/c1-3-19-15-21(31-13-10-22(25)26)14-17(2)23(19)32-11-4-5-12-33-30-16-18-6-8-20(9-7-18)24(27,28)29/h6-10,14-16H,3-5,11-13H2,1-2H3.
What are the key properties of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 504.38 g/mol, XLogP of 7.48, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 54482523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).