N-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine

C19H27Cl2NO4 — CID 86584396

IUPACN-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCOCC=NO
InChIInChI=1S/C19H27Cl2NO4/c1-3-15-13-17(25-11-7-18(20)21)14-16(4-2)19(15)26-10-6-5-9-24-12-8-22-23/h7-8,13-14,23H,3-6,9-12H2,1-2H3
InChIKeyAMMJPKIYHWHXFR-UHFFFAOYSA-N
MW404.33 g/mol
LogP5.14
Rot. Bonds13

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

N-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine (PubChem CID 86584396) has the molecular formula C19H27Cl2NO4 and a molecular weight of 404.33 g/mol. Its IUPAC name is N-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine
PubChem CID86584396
Molecular FormulaC19H27Cl2NO4
Molecular Weight404.33 g/mol
Exact Mass403.13
IUPAC NameN-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCOCC=NO
InChIInChI=1S/C19H27Cl2NO4/c1-3-15-13-17(25-11-7-18(20)21)14-16(4-2)19(15)26-10-6-5-9-24-12-8-22-23/h7-8,13-14,23H,3-6,9-12H2,1-2H3
InChIKeyAMMJPKIYHWHXFR-UHFFFAOYSA-N
XLogP5.14
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.33
LogP ≤ 55.14
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 N-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine?
The IUPAC name of N-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine (CID 86584396) is N-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine.
What is the SMILES notation for N-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine?
The canonical SMILES for N-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine is CCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCOCC=NO.
What is the InChIKey of N-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine?
The InChIKey is AMMJPKIYHWHXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2NO4/c1-3-15-13-17(25-11-7-18(20)21)14-16(4-2)19(15)26-10-6-5-9-24-12-8-22-23/h7-8,13-14,23H,3-6,9-12H2,1-2H3.
What are the key properties of N-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine?
N-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine has a molecular weight of 404.33 g/mol, XLogP of 5.14, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine is sourced from PubChem (CID 86584396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).