(NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine

C17H23Cl2NO3 — CID 18429714

IUPAC(NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCC/C=N/O
InChIInChI=1S/C17H23Cl2NO3/c1-3-14-12-15(22-10-7-16(18)19)11-13(2)17(14)23-9-6-4-5-8-20-21/h7-8,11-12,21H,3-6,9-10H2,1-2H3/b20-8+
InChIKeyRFAIXYHNHFIDTM-DNTJNYDQSA-N
MW360.28 g/mol
LogP5.26
Rot. Bonds10

About (NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine

(NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine (PubChem CID 18429714) has the molecular formula C17H23Cl2NO3 and a molecular weight of 360.28 g/mol. Its IUPAC name is (NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine
PubChem CID18429714
Molecular FormulaC17H23Cl2NO3
Molecular Weight360.28 g/mol
Exact Mass359.11
IUPAC Name(NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCC/C=N/O
InChIInChI=1S/C17H23Cl2NO3/c1-3-14-12-15(22-10-7-16(18)19)11-13(2)17(14)23-9-6-4-5-8-20-21/h7-8,11-12,21H,3-6,9-10H2,1-2H3/b20-8+
InChIKeyRFAIXYHNHFIDTM-DNTJNYDQSA-N
XLogP5.26
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.28
LogP ≤ 55.26
H-Bond Donors ≤ 51
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[3-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propylidene]hydroxylamine
CID 18430118
N-[2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]ethylidene]hydroxylamine
CID 86584396
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
2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]acetaldehyde
CID 54272416
N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine
CID 22963973
5-(3,3-dichloroprop-2-enoxy)-1-ethyl-3-methyl-2-[3-(4-propan-2-yloxyphenoxy)propoxy]benzene
CID 54334613
N-[4-[4-[(Z)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
CID 59910240
ethyl N-(3,3-dichloroprop-2-enoxy)-2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethanimidate
CID 173216474
N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 54513072
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-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine?
The IUPAC name of (NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine (CID 18429714) is (NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine is CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCC/C=N/O.
What is the InChIKey of (NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine?
The InChIKey is RFAIXYHNHFIDTM-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H23Cl2NO3/c1-3-14-12-15(22-10-7-16(18)19)11-13(2)17(14)23-9-6-4-5-8-20-21/h7-8,11-12,21H,3-6,9-10H2,1-2H3/b20-8+.
What are the key properties of (NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine?
(NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine has a molecular weight of 360.28 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentylidene]hydroxylamine is sourced from PubChem (CID 18429714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).