[(E)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-phenylpent-3-enyl] 2,2,2-trichloroethanimidate

C18H22Cl3NO4 — CID 102363813

IUPAC[(E)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-phenylpent-3-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC(C/C=C/COC(=O)OC(C)(C)C)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C18H22Cl3NO4/c1-17(2,3)26-16(23)24-12-8-7-11-14(13-9-5-4-6-10-13)25-15(22)18(19,20)21/h4-10,14,22H,11-12H2,1-3H3/b8-7+,22-15+
InChIKeyDNSUDCFFBAGKIQ-MEBAUOSVSA-N
MW422.74 g/mol
LogP5.99
Rot. Bonds6

About [(E)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-phenylpent-3-enyl] 2,2,2-trichloroethanimidate

[(E)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-phenylpent-3-enyl] 2,2,2-trichloroethanimidate (PubChem CID 102363813) has the molecular formula C18H22Cl3NO4 and a molecular weight of 422.74 g/mol. Its IUPAC name is [(E)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-phenylpent-3-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-phenylpent-3-enyl] 2,2,2-trichloroethanimidate
PubChem CID102363813
Molecular FormulaC18H22Cl3NO4
Molecular Weight422.74 g/mol
Exact Mass421.06
IUPAC Name[(E)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-phenylpent-3-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC(C/C=C/COC(=O)OC(C)(C)C)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C18H22Cl3NO4/c1-17(2,3)26-16(23)24-12-8-7-11-14(13-9-5-4-6-10-13)25-15(22)18(19,20)21/h4-10,14,22H,11-12H2,1-3H3/b8-7+,22-15+
InChIKeyDNSUDCFFBAGKIQ-MEBAUOSVSA-N
XLogP5.99
TPSA68.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-phenylpent-3-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-phenylpent-3-enyl] 2,2,2-trichloroethanimidate (CID 102363813) is [(E)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-phenylpent-3-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-phenylpent-3-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-phenylpent-3-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC(C/C=C/COC(=O)OC(C)(C)C)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-phenylpent-3-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is DNSUDCFFBAGKIQ-MEBAUOSVSA-N. The full InChI is InChI=1S/C18H22Cl3NO4/c1-17(2,3)26-16(23)24-12-8-7-11-14(13-9-5-4-6-10-13)25-15(22)18(19,20)21/h4-10,14,22H,11-12H2,1-3H3/b8-7+,22-15+.
What are the key properties of [(E)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-phenylpent-3-enyl] 2,2,2-trichloroethanimidate?
[(E)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-phenylpent-3-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 422.74 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-phenylpent-3-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 102363813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).