(NE)-N-[3-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]propylidene]hydroxylamine

C16H19Cl4NO4 — CID 18430241

IUPAC(NE)-N-[3-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]propylidene]hydroxylamine
SMILESO/N=C/CCOCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C16H19Cl4NO4/c17-13-10-12(24-9-4-15(19)20)11-14(18)16(13)25-8-2-1-6-23-7-3-5-21-22/h4-5,10-11,22H,1-3,6-9H2/b21-5+
InChIKeyQZWFCFNZSGUUKN-IGCPIRJNSA-N
MW431.14 g/mol
LogP5.72
Rot. Bonds12

About (NE)-N-[3-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]propylidene]hydroxylamine

(NE)-N-[3-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]propylidene]hydroxylamine (PubChem CID 18430241) has the molecular formula C16H19Cl4NO4 and a molecular weight of 431.14 g/mol. Its IUPAC name is (NE)-N-[3-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]propylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]propylidene]hydroxylamine
PubChem CID18430241
Molecular FormulaC16H19Cl4NO4
Molecular Weight431.14 g/mol
Exact Mass429.01
IUPAC Name(NE)-N-[3-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]propylidene]hydroxylamine
SMILESO/N=C/CCOCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C16H19Cl4NO4/c17-13-10-12(24-9-4-15(19)20)11-14(18)16(13)25-8-2-1-6-23-7-3-5-21-22/h4-5,10-11,22H,1-3,6-9H2/b21-5+
InChIKeyQZWFCFNZSGUUKN-IGCPIRJNSA-N
XLogP5.72
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.14
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (NE)-N-[3-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]propylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]propylidene]hydroxylamine (CID 18430241) is (NE)-N-[3-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]propylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]propylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]propylidene]hydroxylamine is O/N=C/CCOCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.
What is the InChIKey of (NE)-N-[3-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]propylidene]hydroxylamine?
The InChIKey is QZWFCFNZSGUUKN-IGCPIRJNSA-N. The full InChI is InChI=1S/C16H19Cl4NO4/c17-13-10-12(24-9-4-15(19)20)11-14(18)16(13)25-8-2-1-6-23-7-3-5-21-22/h4-5,10-11,22H,1-3,6-9H2/b21-5+.
What are the key properties of (NE)-N-[3-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]propylidene]hydroxylamine?
(NE)-N-[3-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]propylidene]hydroxylamine has a molecular weight of 431.14 g/mol, XLogP of 5.72, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]propylidene]hydroxylamine is sourced from PubChem (CID 18430241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).