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

C20H28Cl2FNO3 — CID 22963953

IUPACN-[6-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]hexoxy]propan-2-imine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(F)c1OCCCCCCON=C(C)C
InChIInChI=1S/C20H28Cl2FNO3/c1-4-16-13-17(25-12-9-19(21)22)14-18(23)20(16)26-10-7-5-6-8-11-27-24-15(2)3/h9,13-14H,4-8,10-12H2,1-3H3
InChIKeyMXLBHDRFCLFVLW-UHFFFAOYSA-N
MW420.35 g/mol
LogP6.44
Rot. Bonds13

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

N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]hexoxy]propan-2-imine (PubChem CID 22963953) has the molecular formula C20H28Cl2FNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]hexoxy]propan-2-imine.

Molecular Properties

Compound NameN-[6-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]hexoxy]propan-2-imine
PubChem CID22963953
Molecular FormulaC20H28Cl2FNO3
Molecular Weight420.35 g/mol
Exact Mass419.14
IUPAC NameN-[6-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]hexoxy]propan-2-imine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(F)c1OCCCCCCON=C(C)C
InChIInChI=1S/C20H28Cl2FNO3/c1-4-16-13-17(25-12-9-19(21)22)14-18(23)20(16)26-10-7-5-6-8-11-27-24-15(2)3/h9,13-14H,4-8,10-12H2,1-3H3
InChIKeyMXLBHDRFCLFVLW-UHFFFAOYSA-N
XLogP6.44
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 56.44
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'}

Analyze N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]hexoxy]propan-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]hexoxy]propan-2-imine?
The IUPAC name of N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]hexoxy]propan-2-imine (CID 22963953) is N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]hexoxy]propan-2-imine.
What is the SMILES notation for N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]hexoxy]propan-2-imine?
The canonical SMILES for N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]hexoxy]propan-2-imine is CCc1cc(OCC=C(Cl)Cl)cc(F)c1OCCCCCCON=C(C)C.
What is the InChIKey of N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]hexoxy]propan-2-imine?
The InChIKey is MXLBHDRFCLFVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2FNO3/c1-4-16-13-17(25-12-9-19(21)22)14-18(23)20(16)26-10-7-5-6-8-11-27-24-15(2)3/h9,13-14H,4-8,10-12H2,1-3H3.
What are the key properties of N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]hexoxy]propan-2-imine?
N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]hexoxy]propan-2-imine has a molecular weight of 420.35 g/mol, XLogP of 6.44, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-fluorophenoxy]hexoxy]propan-2-imine is sourced from PubChem (CID 22963953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).