N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine

C23H35Cl2NO3 — CID 54108396

IUPACN-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCON=C(C)CC(C)C
InChIInChI=1S/C23H35Cl2NO3/c1-6-19-15-21(27-13-10-22(24)25)16-20(7-2)23(19)28-11-8-9-12-29-26-18(5)14-17(3)4/h10,15-17H,6-9,11-14H2,1-5H3
InChIKeyNFJABWIDWDXNDT-UHFFFAOYSA-N
MW444.44 g/mol
LogP7.11
Rot. Bonds14

About N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine

N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine (PubChem CID 54108396) has the molecular formula C23H35Cl2NO3 and a molecular weight of 444.44 g/mol. Its IUPAC name is N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine.

Molecular Properties

Compound NameN-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine
PubChem CID54108396
Molecular FormulaC23H35Cl2NO3
Molecular Weight444.44 g/mol
Exact Mass443.20
IUPAC NameN-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCON=C(C)CC(C)C
InChIInChI=1S/C23H35Cl2NO3/c1-6-19-15-21(27-13-10-22(24)25)16-20(7-2)23(19)28-11-8-9-12-29-26-18(5)14-17(3)4/h10,15-17H,6-9,11-14H2,1-5H3
InChIKeyNFJABWIDWDXNDT-UHFFFAOYSA-N
XLogP7.11
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 57.11
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

2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene
CID 54380239
N-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine
CID 86584396
5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2-dimethoxyethoxy)butoxy]-1,3-diethylbenzene
CID 23282353
(E)-N-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]ethanimine
CID 18429756
N-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine
CID 22963731
2-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]ethyl N-hydroxyethanimidate
CID 173216470
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine
CID 23379663
N-[4-[4-[(Z)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
CID 59910240
N-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine
CID 22963465
(NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine
CID 18429714
N-[6-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]hexoxy]propan-2-imine
CID 22963944
3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate
CID 173216311

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine?
The IUPAC name of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine (CID 54108396) is N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine.
What is the SMILES notation for N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine?
The canonical SMILES for N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine is CCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCON=C(C)CC(C)C.
What is the InChIKey of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine?
The InChIKey is NFJABWIDWDXNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35Cl2NO3/c1-6-19-15-21(27-13-10-22(24)25)16-20(7-2)23(19)28-11-8-9-12-29-26-18(5)14-17(3)4/h10,15-17H,6-9,11-14H2,1-5H3.
What are the key properties of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine?
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine has a molecular weight of 444.44 g/mol, XLogP of 7.11, 14 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)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine is sourced from PubChem (CID 54108396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).