(1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one

C20H19F3N2O3 — CID 59868630

IUPAC(1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one
SMILESCO/N=C(/C(C)=O)c1ccccc1/C=N/OC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O3/c1-13(26)19(25-27-3)18-10-5-4-7-16(18)12-24-28-14(2)15-8-6-9-17(11-15)20(21,22)23/h4-12,14H,1-3H3/b24-12+,25-19-
InChIKeyLKBHAHGRXBADTI-MGSGSXTGSA-N
MW392.38 g/mol
LogP4.76
Rot. Bonds7

About (1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one

(1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one (PubChem CID 59868630) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is (1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one.

Molecular Properties

Compound Name(1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one
PubChem CID59868630
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name(1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one
SMILESCO/N=C(/C(C)=O)c1ccccc1/C=N/OC(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O3/c1-13(26)19(25-27-3)18-10-5-4-7-16(18)12-24-28-14(2)15-8-6-9-17(11-15)20(21,22)23/h4-12,14H,1-3H3/b24-12+,25-19-
InChIKeyLKBHAHGRXBADTI-MGSGSXTGSA-N
XLogP4.76
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-methoxyimino-N-methyl-2-[2-[(Z)-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]iminomethyl]phenyl]acetamide
CID 101019202
(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide
CID 21338870
N-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide
CID 172966190
(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethylsulfonyl)phenyl]ethoxyiminomethyl]phenyl]acetamide
CID 87946066
ethane;(2E)-2-methoxyimino-N-methyl-2-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]acetamide;3-methoxy-4-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]-1H-1,2,4-triazol-5-one
CID 172923877
(2E)-2-[2-[[(E)-ethylideneamino]oxy-[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetic acid
CID 87914713
2-hydroxyimino-N-methyl-2-[2-[(E)-1-(3-methylphenyl)ethoxyiminomethyl]phenyl]acetamide
CID 172981252
methyl (2Z)-2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylamino]oxymethyl]phenyl]acetate
CID 18433736
1-[2-chloro-4-(3,3-dichloroprop-2-enoxy)phenyl]-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]methanimine
CID 139893279
ethyl 1,3-dimethyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]pyrazole-5-carboxylate
CID 54145058
(2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde
CID 157024229
2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]iminomethyl]phenol
CID 135758103

Frequently Asked Questions

What is the IUPAC name of (1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one?
The IUPAC name of (1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one (CID 59868630) is (1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one.
What is the SMILES notation for (1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one?
The canonical SMILES for (1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one is CO/N=C(/C(C)=O)c1ccccc1/C=N/OC(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one?
The InChIKey is LKBHAHGRXBADTI-MGSGSXTGSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-13(26)19(25-27-3)18-10-5-4-7-16(18)12-24-28-14(2)15-8-6-9-17(11-15)20(21,22)23/h4-12,14H,1-3H3/b24-12+,25-19-.
What are the key properties of (1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one?
(1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one has a molecular weight of 392.38 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-methoxyimino-1-[2-[(E)-1-[3-(trifluoromethyl)phenyl]ethoxyiminomethyl]phenyl]propan-2-one is sourced from PubChem (CID 59868630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).