N-[6-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine

C22H32Cl3NO3 — CID 22963921

IUPACN-[6-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine
SMILESCCc1cc(OCC=C(Cl)Cl)c(Cl)c(CC)c1OCCCCCCON=C(C)C
InChIInChI=1S/C22H32Cl3NO3/c1-5-17-15-19(27-14-11-20(23)24)21(25)18(6-2)22(17)28-12-9-7-8-10-13-29-26-16(3)4/h11,15H,5-10,12-14H2,1-4H3
InChIKeyFSZJUTZFCRNHRH-UHFFFAOYSA-N
MW464.86 g/mol
LogP7.51
Rot. Bonds14

About N-[6-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine

N-[6-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine (PubChem CID 22963921) has the molecular formula C22H32Cl3NO3 and a molecular weight of 464.86 g/mol. Its IUPAC name is N-[6-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine.

Molecular Properties

Compound NameN-[6-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine
PubChem CID22963921
Molecular FormulaC22H32Cl3NO3
Molecular Weight464.86 g/mol
Exact Mass463.14
IUPAC NameN-[6-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine
SMILESCCc1cc(OCC=C(Cl)Cl)c(Cl)c(CC)c1OCCCCCCON=C(C)C
InChIInChI=1S/C22H32Cl3NO3/c1-5-17-15-19(27-14-11-20(23)24)21(25)18(6-2)22(17)28-12-9-7-8-10-13-29-26-16(3)4/h11,15H,5-10,12-14H2,1-4H3
InChIKeyFSZJUTZFCRNHRH-UHFFFAOYSA-N
XLogP7.51
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.86
LogP ≤ 57.51
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-[6-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]hexoxy]propan-2-imine
CID 22963944
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine
CID 23379663
N-[5-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]pentoxy]propan-2-imine;N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine;N-[5-[4-(3,3-dibromoprop-2-enoxy)-2,6-diethyl-3-fluorophenoxy]pentoxy]propan-2-imine;N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine;N-[5-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]pentoxy]propan-2-imine;N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)-3-fluorophenoxy]pentoxy]propan-2-imine;N-[5-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]propan-2-imine;N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-fluorophenoxy]pentoxy]propan-2-imine;N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine;N-[5-[2,3,6-trichloro-4-(3,3-dibromoprop-2-enoxy)phenoxy]pentoxy]propan-2-imine;N-[5-[2,3,6-trichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 159471787
N-[5-[4-(3,3-dichloroprop-2-enoxy)-2,3-diethyl-6-methylphenoxy]pentoxy]propan-2-imine
CID 22963826
N-[6-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]hexoxy]propan-2-imine
CID 22963867
N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)-3-ethylphenoxy]ethoxy]propan-2-imine;N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine;N-[2-[4-(3,3-dichloroprop-2-enoxy)-2,3-diethyl-6-methylphenoxy]ethoxy]propan-2-imine;N-[2-[4-(3,3-dichloroprop-2-enoxy)-2,3,6-triethylphenoxy]ethoxy]propan-2-imine
CID 90781373
N-[4-[3-bromo-4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
CID 23379658
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]butoxy]propan-2-imine
CID 22963700
N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine
CID 22963784
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine
CID 54108396
N-[7-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964020

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine?
The IUPAC name of N-[6-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine (CID 22963921) is N-[6-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine.
What is the SMILES notation for N-[6-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine?
The canonical SMILES for N-[6-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine is CCc1cc(OCC=C(Cl)Cl)c(Cl)c(CC)c1OCCCCCCON=C(C)C.
What is the InChIKey of N-[6-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine?
The InChIKey is FSZJUTZFCRNHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl3NO3/c1-5-17-15-19(27-14-11-20(23)24)21(25)18(6-2)22(17)28-12-9-7-8-10-13-29-26-16(3)4/h11,15H,5-10,12-14H2,1-4H3.
What are the key properties of N-[6-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine?
N-[6-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine has a molecular weight of 464.86 g/mol, XLogP of 7.51, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-chloro-4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]hexoxy]propan-2-imine is sourced from PubChem (CID 22963921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).