[(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate

C10H10Cl6N2O2 — CID 135042340

IUPAC[(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/C=C/CO/C(=N\[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl6N2O2/c11-9(12,13)7(17)19-5-3-1-2-4-6-20-8(18)10(14,15)16/h1-4,17-18H,5-6H2/b3-1+,4-2+,17-7-,18-8-
InChIKeyAIEHBTWGDYDUNT-ZDNNNXTOSA-N
MW402.92 g/mol
LogP4.83
Rot. Bonds5

About [(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate

[(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate (PubChem CID 135042340) has the molecular formula C10H10Cl6N2O2 and a molecular weight of 402.92 g/mol. Its IUPAC name is [(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate
PubChem CID135042340
Molecular FormulaC10H10Cl6N2O2
Molecular Weight402.92 g/mol
Exact Mass399.89
IUPAC Name[(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(\OC/C=C/C=C/CO/C(=N\[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl6N2O2/c11-9(12,13)7(17)19-5-3-1-2-4-6-20-8(18)10(14,15)16/h1-4,17-18H,5-6H2/b3-1+,4-2+,17-7-,18-8-
InChIKeyAIEHBTWGDYDUNT-ZDNNNXTOSA-N
XLogP4.83
TPSA66.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2E,4E)-hexa-2,4-dienyl] 2,2,2-trichloroethanimidate
CID 10514333
4-(2,2,2-Trichloroethanimidoyl)oxybut-2-enyl 2,2,2-trichloroethanimidate
CID 72725874
[(Z)-4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl] 2,2,2-trichloroethanimidate
CID 11199754
[(E)-4-(2,2,2-trichloroethanimidoyl)oxybut-2-enyl] 2,2,2-trichloroethanimidate
CID 13983954
[(E)-4-prop-2-enoxybut-2-enyl] 2,2,2-trichloroethanimidate
CID 46868693

Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate (CID 135042340) is [(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate is [H]/N=C(\OC/C=C/C=C/CO/C(=N\[H])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate?
The InChIKey is AIEHBTWGDYDUNT-ZDNNNXTOSA-N. The full InChI is InChI=1S/C10H10Cl6N2O2/c11-9(12,13)7(17)19-5-3-1-2-4-6-20-8(18)10(14,15)16/h1-4,17-18H,5-6H2/b3-1+,4-2+,17-7-,18-8-.
What are the key properties of [(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate?
[(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate has a molecular weight of 402.92 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-6-(2,2,2-trichloroethanimidoyl)oxyhexa-2,4-dienyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 135042340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).