[5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxypent-3-ynyl] 2,2,2-trichloroethanimidate

C16H14Cl6N2O3 — CID 122372291

IUPAC[5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxypent-3-ynyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OCC(C#CCOCc1ccccc1)O/C(=N/[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C16H14Cl6N2O3/c17-15(18,19)13(23)26-10-12(27-14(24)16(20,21)22)7-4-8-25-9-11-5-2-1-3-6-11/h1-3,5-6,12,23-24H,8-10H2/b23-13+,24-14+
InChIKeyMKOVMOCIQAZOEA-RNIAWFEPSA-N
MW495.02 g/mol
LogP5.30
Rot. Bonds6

About [5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxypent-3-ynyl] 2,2,2-trichloroethanimidate

[5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxypent-3-ynyl] 2,2,2-trichloroethanimidate (PubChem CID 122372291) has the molecular formula C16H14Cl6N2O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is [5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxypent-3-ynyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxypent-3-ynyl] 2,2,2-trichloroethanimidate
PubChem CID122372291
Molecular FormulaC16H14Cl6N2O3
Molecular Weight495.02 g/mol
Exact Mass491.91
IUPAC Name[5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxypent-3-ynyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OCC(C#CCOCc1ccccc1)O/C(=N/[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C16H14Cl6N2O3/c17-15(18,19)13(23)26-10-12(27-14(24)16(20,21)22)7-4-8-25-9-11-5-2-1-3-6-11/h1-3,5-6,12,23-24H,8-10H2/b23-13+,24-14+
InChIKeyMKOVMOCIQAZOEA-RNIAWFEPSA-N
XLogP5.30
TPSA75.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 55.30
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

[6-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyhex-3-ynyl] 2,2,2-trichloroethanimidate
CID 122372292
sodium;hydride;2-phenylethyl 2,2,2-trichloroethanimidate
CID 70257808
N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate
CID 175728372
(4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate
CID 89030746
[(4R)-1-phenylmethoxynon-2-yn-4-yl] acetate
CID 22800251
7-phenylmethoxyhepta-2,5-diynoxymethylbenzene
CID 10930944
1-phenyl-5-phenylmethoxy-2-(trifluoromethyl)pent-3-yn-1-ol
CID 85290082
2-phenylmethoxyethane-1,1-diol
CID 59866645
6-phenylmethoxyhex-4-yne-1,2-diol
CID 56646910
2-(4-methyl-5-phenylmethoxypent-2-ynoxy)ethanol
CID 71446241
8-phenylmethoxyoct-1-en-6-yne-3,5-diol
CID 10514573
[(4-bromophenyl)-phenylmethyl] 2,2,2-trichloroethanimidate
CID 69473260

Frequently Asked Questions

What is the IUPAC name of [5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxypent-3-ynyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxypent-3-ynyl] 2,2,2-trichloroethanimidate (CID 122372291) is [5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxypent-3-ynyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxypent-3-ynyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxypent-3-ynyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OCC(C#CCOCc1ccccc1)O/C(=N/[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxypent-3-ynyl] 2,2,2-trichloroethanimidate?
The InChIKey is MKOVMOCIQAZOEA-RNIAWFEPSA-N. The full InChI is InChI=1S/C16H14Cl6N2O3/c17-15(18,19)13(23)26-10-12(27-14(24)16(20,21)22)7-4-8-25-9-11-5-2-1-3-6-11/h1-3,5-6,12,23-24H,8-10H2/b23-13+,24-14+.
What are the key properties of [5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxypent-3-ynyl] 2,2,2-trichloroethanimidate?
[5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxypent-3-ynyl] 2,2,2-trichloroethanimidate has a molecular weight of 495.02 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxypent-3-ynyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 122372291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).