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

C23H23Cl3F3NO3 — CID 18429738

IUPAC(E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCc1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCCO/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23Cl3F3NO3/c1-16-13-19(31-12-9-21(25)26)14-20(24)22(16)32-10-3-2-4-11-33-30-15-17-5-7-18(8-6-17)23(27,28)29/h5-9,13-15H,2-4,10-12H2,1H3/b30-15+
InChIKeyUTLLNDGUTMLPSE-FJEPWZHXSA-N
MW524.79 g/mol
LogP7.96
Rot. Bonds12

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

(E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 18429738) has the molecular formula C23H23Cl3F3NO3 and a molecular weight of 524.79 g/mol. Its IUPAC name is (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
PubChem CID18429738
Molecular FormulaC23H23Cl3F3NO3
Molecular Weight524.79 g/mol
Exact Mass523.07
IUPAC Name(E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCc1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCCO/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23Cl3F3NO3/c1-16-13-19(31-12-9-21(25)26)14-20(24)22(16)32-10-3-2-4-11-33-30-15-17-5-7-18(8-6-17)23(27,28)29/h5-9,13-15H,2-4,10-12H2,1H3/b30-15+
InChIKeyUTLLNDGUTMLPSE-FJEPWZHXSA-N
XLogP7.96
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.79
LogP ≤ 57.96
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 (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (CID 18429738) is (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is Cc1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCCO/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is UTLLNDGUTMLPSE-FJEPWZHXSA-N. The full InChI is InChI=1S/C23H23Cl3F3NO3/c1-16-13-19(31-12-9-21(25)26)14-20(24)22(16)32-10-3-2-4-11-33-30-15-17-5-7-18(8-6-17)23(27,28)29/h5-9,13-15H,2-4,10-12H2,1H3/b30-15+.
What are the key properties of (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
(E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 524.79 g/mol, XLogP of 7.96, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 18429738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).