methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate

C23H21F3N2O5 — CID 162385187

IUPACmethyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)C#Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H21F3N2O5/c1-15-6-5-7-19(21(28-31-4)22(29)30-3)20(15)14-32-27-16(2)8-9-17-10-12-18(13-11-17)33-23(24,25)26/h5-7,10-13H,14H2,1-4H3/b27-16+,28-21+
InChIKeyKUSRJKJGTKRQJS-VSFCDTSFSA-N
MW462.42 g/mol
LogP4.36
Rot. Bonds7

About methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate

methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate (PubChem CID 162385187) has the molecular formula C23H21F3N2O5 and a molecular weight of 462.42 g/mol. Its IUPAC name is methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate
PubChem CID162385187
Molecular FormulaC23H21F3N2O5
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC Namemethyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)C#Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H21F3N2O5/c1-15-6-5-7-19(21(28-31-4)22(29)30-3)20(15)14-32-27-16(2)8-9-17-10-12-18(13-11-17)33-23(24,25)26/h5-7,10-13H,14H2,1-4H3/b27-16+,28-21+
InChIKeyKUSRJKJGTKRQJS-VSFCDTSFSA-N
XLogP4.36
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-(4-methylphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate
CID 162385189
methyl 2-fluoro-5-[(3E)-3-[[2-[(E)-N-methoxy-C-methoxycarbonylcarbonimidoyl]-6-methylphenyl]methoxyimino]but-1-ynyl]benzoate
CID 162385274
(2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide
CID 166959767
propan-2-yl (2E)-2-[2-[[(E)-4-[2-[difluoro(phosphanyl)methoxy]phenyl]but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 170237893
methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116
(2E)-2-[2-[[(E)-4-(2-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162385319
methyl (2E)-2-[2-[[(E)-4-(4-cyclopropyloxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 162385288
methyl (2E)-2-[2-[[(E)-1-(3-tert-butylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024249
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558
methyl (2E)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023853
methyl (2E)-2-[2-[[(E)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024413
methyl (2E)-2-[2-[[(E)-1-(2-ethoxyphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024244

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate?
The IUPAC name of methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate (CID 162385187) is methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate.
What is the SMILES notation for methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate?
The canonical SMILES for methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate is CO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)C#Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate?
The InChIKey is KUSRJKJGTKRQJS-VSFCDTSFSA-N. The full InChI is InChI=1S/C23H21F3N2O5/c1-15-6-5-7-19(21(28-31-4)22(29)30-3)20(15)14-32-27-16(2)8-9-17-10-12-18(13-11-17)33-23(24,25)26/h5-7,10-13H,14H2,1-4H3/b27-16+,28-21+.
What are the key properties of methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate?
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate has a molecular weight of 462.42 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-4-[4-(trifluoromethoxy)phenyl]but-3-yn-2-ylideneamino]oxymethyl]phenyl]acetate is sourced from PubChem (CID 162385187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).