3-(3-methoxyphenyl)but-3-enyl 2,2,2-trichloroethanimidate

C13H14Cl3NO2 — CID 135073633

IUPAC3-(3-methoxyphenyl)but-3-enyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OCCC(=C)c1cccc(OC)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H14Cl3NO2/c1-9(6-7-19-12(17)13(14,15)16)10-4-3-5-11(8-10)18-2/h3-5,8,17H,1,6-7H2,2H3/b17-12+
InChIKeyYLSVNZUFUOPSSX-SFQUDFHCSA-N
MW322.62 g/mol
LogP4.46
Rot. Bonds5

About 3-(3-methoxyphenyl)but-3-enyl 2,2,2-trichloroethanimidate

3-(3-methoxyphenyl)but-3-enyl 2,2,2-trichloroethanimidate (PubChem CID 135073633) has the molecular formula C13H14Cl3NO2 and a molecular weight of 322.62 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)but-3-enyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name3-(3-methoxyphenyl)but-3-enyl 2,2,2-trichloroethanimidate
PubChem CID135073633
Molecular FormulaC13H14Cl3NO2
Molecular Weight322.62 g/mol
Exact Mass321.01
IUPAC Name3-(3-methoxyphenyl)but-3-enyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OCCC(=C)c1cccc(OC)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H14Cl3NO2/c1-9(6-7-19-12(17)13(14,15)16)10-4-3-5-11(8-10)18-2/h3-5,8,17H,1,6-7H2,2H3/b17-12+
InChIKeyYLSVNZUFUOPSSX-SFQUDFHCSA-N
XLogP4.46
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.62
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

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3-amino-1-(3-methoxyphenyl)-3-methylbutan-1-one
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1-methoxy-3-(3-methylbut-1-en-2-yl)benzene
CID 86234042
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CID 61299239
2-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine
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CID 142936511

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)but-3-enyl 2,2,2-trichloroethanimidate?
The IUPAC name of 3-(3-methoxyphenyl)but-3-enyl 2,2,2-trichloroethanimidate (CID 135073633) is 3-(3-methoxyphenyl)but-3-enyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for 3-(3-methoxyphenyl)but-3-enyl 2,2,2-trichloroethanimidate?
The canonical SMILES for 3-(3-methoxyphenyl)but-3-enyl 2,2,2-trichloroethanimidate is [H]/N=C(/OCCC(=C)c1cccc(OC)c1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-(3-methoxyphenyl)but-3-enyl 2,2,2-trichloroethanimidate?
The InChIKey is YLSVNZUFUOPSSX-SFQUDFHCSA-N. The full InChI is InChI=1S/C13H14Cl3NO2/c1-9(6-7-19-12(17)13(14,15)16)10-4-3-5-11(8-10)18-2/h3-5,8,17H,1,6-7H2,2H3/b17-12+.
What are the key properties of 3-(3-methoxyphenyl)but-3-enyl 2,2,2-trichloroethanimidate?
3-(3-methoxyphenyl)but-3-enyl 2,2,2-trichloroethanimidate has a molecular weight of 322.62 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)but-3-enyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 135073633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).