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

C19H27Cl2NO4 — CID 18430118

IUPAC(NE)-N-[3-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propylidene]hydroxylamine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCCOCC/C=N/O
InChIInChI=1S/C19H27Cl2NO4/c1-3-16-14-17(25-12-7-18(20)21)13-15(2)19(16)26-11-5-4-9-24-10-6-8-22-23/h7-8,13-14,23H,3-6,9-12H2,1-2H3/b22-8+
InChIKeyWNVWVGLFFRBKRO-GZIVZEMBSA-N
MW404.33 g/mol
LogP5.28
Rot. Bonds13

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

(NE)-N-[3-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propylidene]hydroxylamine (PubChem CID 18430118) has the molecular formula C19H27Cl2NO4 and a molecular weight of 404.33 g/mol. Its IUPAC name is (NE)-N-[3-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propylidene]hydroxylamine
PubChem CID18430118
Molecular FormulaC19H27Cl2NO4
Molecular Weight404.33 g/mol
Exact Mass403.13
IUPAC Name(NE)-N-[3-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propylidene]hydroxylamine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCCOCC/C=N/O
InChIInChI=1S/C19H27Cl2NO4/c1-3-16-14-17(25-12-7-18(20)21)13-15(2)19(16)26-11-5-4-9-24-10-6-8-22-23/h7-8,13-14,23H,3-6,9-12H2,1-2H3/b22-8+
InChIKeyWNVWVGLFFRBKRO-GZIVZEMBSA-N
XLogP5.28
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 ≤ 55.28
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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Related Compounds

(NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine
CID 18429714
N-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine
CID 86584396
(NE)-N-[3-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]propylidene]hydroxylamine
CID 18430241
2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde
CID 54272416
5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methyl-2-[3-(4-propan-2-yloxyphenoxy)propoxy]benzene
CID 54334613
3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate
CID 173216311
5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentyl N-[(2-methylpropan-2-yl)oxy]ethanimidate
CID 173216439
N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine
CID 22963973
(E)-N-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]ethanimine
CID 18429756
5-(3,3-dichloroprop-2-enoxy)-2-[4-(2,2-dimethoxyethoxy)butoxy]-1,3-diethylbenzene
CID 23282353
2-(3-bromopropoxy)-5-(3,3-dichloroprop-2-enoxy)-1,3-diethylbenzene
CID 54380239
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 54482523

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propylidene]hydroxylamine (CID 18430118) is (NE)-N-[3-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propylidene]hydroxylamine is CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCCOCC/C=N/O.
What is the InChIKey of (NE)-N-[3-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propylidene]hydroxylamine?
The InChIKey is WNVWVGLFFRBKRO-GZIVZEMBSA-N. The full InChI is InChI=1S/C19H27Cl2NO4/c1-3-16-14-17(25-12-7-18(20)21)13-15(2)19(16)26-11-5-4-9-24-10-6-8-22-23/h7-8,13-14,23H,3-6,9-12H2,1-2H3/b22-8+.
What are the key properties of (NE)-N-[3-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propylidene]hydroxylamine?
(NE)-N-[3-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propylidene]hydroxylamine has a molecular weight of 404.33 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propylidene]hydroxylamine is sourced from PubChem (CID 18430118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).