[(E)-4-hydroxy-4-(4-methoxyphenyl)but-2-enyl] 2,2,2-trichloroethanimidate

C13H14Cl3NO3 — CID 70676368

IUPAC[(E)-4-hydroxy-4-(4-methoxyphenyl)but-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/C(O)c1ccc(OC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H14Cl3NO3/c1-19-10-6-4-9(5-7-10)11(18)3-2-8-20-12(17)13(14,15)16/h2-7,11,17-18H,8H2,1H3/b3-2+,17-12+
InChIKeyNIONGGXGMIBIIU-FJRPBXJISA-N
MW338.62 g/mol
LogP3.65
Rot. Bonds5

About [(E)-4-hydroxy-4-(4-methoxyphenyl)but-2-enyl] 2,2,2-trichloroethanimidate

[(E)-4-hydroxy-4-(4-methoxyphenyl)but-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 70676368) has the molecular formula C13H14Cl3NO3 and a molecular weight of 338.62 g/mol. Its IUPAC name is [(E)-4-hydroxy-4-(4-methoxyphenyl)but-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-4-hydroxy-4-(4-methoxyphenyl)but-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID70676368
Molecular FormulaC13H14Cl3NO3
Molecular Weight338.62 g/mol
Exact Mass337.00
IUPAC Name[(E)-4-hydroxy-4-(4-methoxyphenyl)but-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/C(O)c1ccc(OC)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H14Cl3NO3/c1-19-10-6-4-9(5-7-10)11(18)3-2-8-20-12(17)13(14,15)16/h2-7,11,17-18H,8H2,1H3/b3-2+,17-12+
InChIKeyNIONGGXGMIBIIU-FJRPBXJISA-N
XLogP3.65
TPSA62.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.62
LogP ≤ 53.65
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-tert-butylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-ol
CID 78103173
CID 67872318
CID 67872318
methoxymethane;1-methoxy-4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]benzene
CID 174660732
tert-butyl [(Z,4R)-4-hydroxy-4-phenylbut-2-enyl] carbonate
CID 11369081
(3-amino-4-methoxyphenyl)-(4-methoxyphenyl)methanol
CID 91678444
chloro-(4-methoxyphenyl)methanol
CID 130923369
3-(3-methoxyphenyl)but-3-enyl 2,2,2-trichloroethanimidate
CID 135073633
2-chloro-1-(4-methoxyphenyl)ethanol
CID 12862876
[4-[(2,2,2-trichloroethanimidoyl)oxymethyl]phenyl] acetate
CID 100983929
[(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate
CID 15351525
2-amino-1-(4-methoxyphenyl)propane-1,3-diol
CID 66204933
2-ethyl-1-(4-methoxyphenyl)butane-1,2-diol
CID 103449306

Frequently Asked Questions

What is the IUPAC name of [(E)-4-hydroxy-4-(4-methoxyphenyl)but-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-4-hydroxy-4-(4-methoxyphenyl)but-2-enyl] 2,2,2-trichloroethanimidate (CID 70676368) is [(E)-4-hydroxy-4-(4-methoxyphenyl)but-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-4-hydroxy-4-(4-methoxyphenyl)but-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-4-hydroxy-4-(4-methoxyphenyl)but-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC/C=C/C(O)c1ccc(OC)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-4-hydroxy-4-(4-methoxyphenyl)but-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is NIONGGXGMIBIIU-FJRPBXJISA-N. The full InChI is InChI=1S/C13H14Cl3NO3/c1-19-10-6-4-9(5-7-10)11(18)3-2-8-20-12(17)13(14,15)16/h2-7,11,17-18H,8H2,1H3/b3-2+,17-12+.
What are the key properties of [(E)-4-hydroxy-4-(4-methoxyphenyl)but-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-4-hydroxy-4-(4-methoxyphenyl)but-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 338.62 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-hydroxy-4-(4-methoxyphenyl)but-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 70676368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).