(2E)-2-[2-[[4-chloro-1-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]pyrazol-3-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

C21H20ClF3N4O4 — CID 172951024

IUPAC(2E)-2-[2-[[4-chloro-1-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]pyrazol-3-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1ccccc1COc1nn(C2C=C(OC(F)(F)F)C=CC2)cc1Cl
InChIInChI=1S/C21H20ClF3N4O4/c1-26-19(30)18(28-31-2)16-9-4-3-6-13(16)12-32-20-17(22)11-29(27-20)14-7-5-8-15(10-14)33-21(23,24)25/h3-6,8-11,14H,7,12H2,1-2H3,(H,26,30)/b28-18+
InChIKeyQRWDVGOSCMWUNS-MTDXEUNCSA-N
MW484.86 g/mol
LogP4.13
Rot. Bonds8

About (2E)-2-[2-[[4-chloro-1-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]pyrazol-3-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

(2E)-2-[2-[[4-chloro-1-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]pyrazol-3-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 172951024) has the molecular formula C21H20ClF3N4O4 and a molecular weight of 484.86 g/mol. Its IUPAC name is (2E)-2-[2-[[4-chloro-1-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]pyrazol-3-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-[2-[[4-chloro-1-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]pyrazol-3-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID172951024
Molecular FormulaC21H20ClF3N4O4
Molecular Weight484.86 g/mol
Exact Mass484.11
IUPAC Name(2E)-2-[2-[[4-chloro-1-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]pyrazol-3-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1ccccc1COc1nn(C2C=C(OC(F)(F)F)C=CC2)cc1Cl
InChIInChI=1S/C21H20ClF3N4O4/c1-26-19(30)18(28-31-2)16-9-4-3-6-13(16)12-32-20-17(22)11-29(27-20)14-7-5-8-15(10-14)33-21(23,24)25/h3-6,8-11,14H,7,12H2,1-2H3,(H,26,30)/b28-18+
InChIKeyQRWDVGOSCMWUNS-MTDXEUNCSA-N
XLogP4.13
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.86
LogP ≤ 54.13
H-Bond Donors ≤ 51
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'}

Analyze (2E)-2-[2-[[4-chloro-1-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]pyrazol-3-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide with MolForge

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Related Compounds

2-[2-[[4-chloro-1-(2,4-dichlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 141334972
2-[2-[(4-chloronaphthalen-1-yl)oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 54211615
(2E)-2-[2-[[3-chloro-5-(1-hydroxy-1-phenylethyl)-2-pyridinyl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 59971089
(2E)-2-methoxyimino-N-methyl-2-[2-(pyrimidin-2-yloxymethyl)phenyl]acetamide
CID 19429899
(2E)-2-[2-[(3,5-dichloro-4-methoxyphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87773755
2-[2-[(2-chloro-3-pyridinyl)oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 54236155
(2E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 45276658
(2E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide;methyl (2E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 172928235
(2Z)-2-[2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 22419059
2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 173157091
(2Z)-2-[2-[[3-chloro-5-(1-phenylmethoxyethyl)-2-pyridinyl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide;methane
CID 172959408
(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 156812657

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[[4-chloro-1-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]pyrazol-3-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2E)-2-[2-[[4-chloro-1-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]pyrazol-3-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 172951024) is (2E)-2-[2-[[4-chloro-1-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]pyrazol-3-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2E)-2-[2-[[4-chloro-1-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]pyrazol-3-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2E)-2-[2-[[4-chloro-1-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]pyrazol-3-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N/OC)c1ccccc1COc1nn(C2C=C(OC(F)(F)F)C=CC2)cc1Cl.
What is the InChIKey of (2E)-2-[2-[[4-chloro-1-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]pyrazol-3-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is QRWDVGOSCMWUNS-MTDXEUNCSA-N. The full InChI is InChI=1S/C21H20ClF3N4O4/c1-26-19(30)18(28-31-2)16-9-4-3-6-13(16)12-32-20-17(22)11-29(27-20)14-7-5-8-15(10-14)33-21(23,24)25/h3-6,8-11,14H,7,12H2,1-2H3,(H,26,30)/b28-18+.
What are the key properties of (2E)-2-[2-[[4-chloro-1-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]pyrazol-3-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
(2E)-2-[2-[[4-chloro-1-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]pyrazol-3-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 484.86 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[[4-chloro-1-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]pyrazol-3-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 172951024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).