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

C26H30Cl2F3NO3 — CID 54026118

IUPACN-[5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCCON=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H30Cl2F3NO3/c1-3-20-16-23(33-15-12-24(27)28)17-21(4-2)25(20)34-13-6-5-7-14-35-32-18-19-8-10-22(11-9-19)26(29,30)31/h8-12,16-18H,3-7,13-15H2,1-2H3
InChIKeyLCHFEUYSADBNCM-UHFFFAOYSA-N
MW532.43 g/mol
LogP8.13
Rot. Bonds14

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

N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 54026118) has the molecular formula C26H30Cl2F3NO3 and a molecular weight of 532.43 g/mol. Its IUPAC name is N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound NameN-[5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
PubChem CID54026118
Molecular FormulaC26H30Cl2F3NO3
Molecular Weight532.43 g/mol
Exact Mass531.16
IUPAC NameN-[5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCCON=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H30Cl2F3NO3/c1-3-20-16-23(33-15-12-24(27)28)17-21(4-2)25(20)34-13-6-5-7-14-35-32-18-19-8-10-22(11-9-19)26(29,30)31/h8-12,16-18H,3-7,13-15H2,1-2H3
InChIKeyLCHFEUYSADBNCM-UHFFFAOYSA-N
XLogP8.13
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.43
LogP ≤ 58.13
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 N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (CID 54026118) is N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is CCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCCON=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is LCHFEUYSADBNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2F3NO3/c1-3-20-16-23(33-15-12-24(27)28)17-21(4-2)25(20)34-13-6-5-7-14-35-32-18-19-8-10-22(11-9-19)26(29,30)31/h8-12,16-18H,3-7,13-15H2,1-2H3.
What are the key properties of N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 532.43 g/mol, XLogP of 8.13, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 54026118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).