[6-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyhex-3-ynyl] 2,2,2-trichloroethanimidate

C17H16Cl6N2O3 — CID 122372292

IUPAC[6-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyhex-3-ynyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OCC(C#CCCOCc1ccccc1)O/C(=N/[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C17H16Cl6N2O3/c18-16(19,20)14(24)27-11-13(28-15(25)17(21,22)23)8-4-5-9-26-10-12-6-2-1-3-7-12/h1-3,6-7,13,24-25H,5,9-11H2/b24-14+,25-15+
InChIKeyGQHKSJKJDCMKRH-KOJZRSEWSA-N
MW509.04 g/mol
LogP5.69
Rot. Bonds7

About [6-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyhex-3-ynyl] 2,2,2-trichloroethanimidate

[6-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyhex-3-ynyl] 2,2,2-trichloroethanimidate (PubChem CID 122372292) has the molecular formula C17H16Cl6N2O3 and a molecular weight of 509.04 g/mol. Its IUPAC name is [6-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyhex-3-ynyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[6-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyhex-3-ynyl] 2,2,2-trichloroethanimidate
PubChem CID122372292
Molecular FormulaC17H16Cl6N2O3
Molecular Weight509.04 g/mol
Exact Mass505.93
IUPAC Name[6-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyhex-3-ynyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OCC(C#CCCOCc1ccccc1)O/C(=N/[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C17H16Cl6N2O3/c18-16(19,20)14(24)27-11-13(28-15(25)17(21,22)23)8-4-5-9-26-10-12-6-2-1-3-7-12/h1-3,6-7,13,24-25H,5,9-11H2/b24-14+,25-15+
InChIKeyGQHKSJKJDCMKRH-KOJZRSEWSA-N
XLogP5.69
TPSA75.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.04
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxypent-3-ynyl] 2,2,2-trichloroethanimidate
CID 122372291
sodium;hydride;2-phenylethyl 2,2,2-trichloroethanimidate
CID 70257808
N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate
CID 175728372
methyl (3R)-3-hydroxy-7-phenylmethoxyhept-4-ynoate
CID 135066038
(4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate
CID 89030746
but-3-ynoxymethylbenzene
CID 11008213
2-phenylmethoxyethane-1,1-diol
CID 59866645
[3-(3-isocyanophenyl)phenyl]methyl 2,2,2-trichloroethanimidate
CID 59874726
(4S)-9-phenylmethoxynon-5-yn-4-ol
CID 102048259
1-(4-chlorophenyl)-5-phenylmethoxypent-2-yn-1-one
CID 53330416
[(4-bromophenyl)-phenylmethyl] 2,2,2-trichloroethanimidate
CID 69473260
[1-(2-hydroxyethoxy)-6-phenylhex-3-yn-2-yl] acetate
CID 162404749

Frequently Asked Questions

What is the IUPAC name of [6-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyhex-3-ynyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [6-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyhex-3-ynyl] 2,2,2-trichloroethanimidate (CID 122372292) is [6-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyhex-3-ynyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [6-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyhex-3-ynyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [6-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyhex-3-ynyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OCC(C#CCCOCc1ccccc1)O/C(=N/[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [6-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyhex-3-ynyl] 2,2,2-trichloroethanimidate?
The InChIKey is GQHKSJKJDCMKRH-KOJZRSEWSA-N. The full InChI is InChI=1S/C17H16Cl6N2O3/c18-16(19,20)14(24)27-11-13(28-15(25)17(21,22)23)8-4-5-9-26-10-12-6-2-1-3-7-12/h1-3,6-7,13,24-25H,5,9-11H2/b24-14+,25-15+.
What are the key properties of [6-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyhex-3-ynyl] 2,2,2-trichloroethanimidate?
[6-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyhex-3-ynyl] 2,2,2-trichloroethanimidate has a molecular weight of 509.04 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyhex-3-ynyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 122372292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).