(3R,4Z)-3-(3,4-dimethoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one

C20H20F3NO4 — CID 7070388

IUPAC(3R,4Z)-3-(3,4-dimethoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one
SMILESCOc1ccc([C@H](/C=N\OCc2cccc(C(F)(F)F)c2)C(C)=O)cc1OC
InChIInChI=1S/C20H20F3NO4/c1-13(25)17(15-7-8-18(26-2)19(10-15)27-3)11-24-28-12-14-5-4-6-16(9-14)20(21,22)23/h4-11,17H,12H2,1-3H3/b24-11-/t17-/m1/s1
InChIKeyFOZAKHHZHTWEJX-BYRCZEICSA-N
MW395.38 g/mol
LogP4.60
Rot. Bonds8

About (3R,4Z)-3-(3,4-dimethoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one

(3R,4Z)-3-(3,4-dimethoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one (PubChem CID 7070388) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is (3R,4Z)-3-(3,4-dimethoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one.

Molecular Properties

Compound Name(3R,4Z)-3-(3,4-dimethoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one
PubChem CID7070388
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name(3R,4Z)-3-(3,4-dimethoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one
SMILESCOc1ccc([C@H](/C=N\OCc2cccc(C(F)(F)F)c2)C(C)=O)cc1OC
InChIInChI=1S/C20H20F3NO4/c1-13(25)17(15-7-8-18(26-2)19(10-15)27-3)11-24-28-12-14-5-4-6-16(9-14)20(21,22)23/h4-11,17H,12H2,1-3H3/b24-11-/t17-/m1/s1
InChIKeyFOZAKHHZHTWEJX-BYRCZEICSA-N
XLogP4.60
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4Z)-3-(3,4-dimethoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one?
The IUPAC name of (3R,4Z)-3-(3,4-dimethoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one (CID 7070388) is (3R,4Z)-3-(3,4-dimethoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one.
What is the SMILES notation for (3R,4Z)-3-(3,4-dimethoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one?
The canonical SMILES for (3R,4Z)-3-(3,4-dimethoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one is COc1ccc([C@H](/C=N\OCc2cccc(C(F)(F)F)c2)C(C)=O)cc1OC.
What is the InChIKey of (3R,4Z)-3-(3,4-dimethoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one?
The InChIKey is FOZAKHHZHTWEJX-BYRCZEICSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-13(25)17(15-7-8-18(26-2)19(10-15)27-3)11-24-28-12-14-5-4-6-16(9-14)20(21,22)23/h4-11,17H,12H2,1-3H3/b24-11-/t17-/m1/s1.
What are the key properties of (3R,4Z)-3-(3,4-dimethoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one?
(3R,4Z)-3-(3,4-dimethoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one has a molecular weight of 395.38 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4Z)-3-(3,4-dimethoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one is sourced from PubChem (CID 7070388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).