(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

C36H31Cl2F6N3O7 — CID 172928235

IUPAC(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
SMILESCNC(=O)/C(=N/OC)c1ccccc1COc1ccc(C(F)(F)F)cc1Cl.CO/N=C(/C(=O)OC)c1ccccc1COc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H16ClF3N2O3.C18H15ClF3NO4/c1-23-17(25)16(24-26-2)13-6-4-3-5-11(13)10-27-15-8-7-12(9-14(15)19)18(20,21)22;1-25-17(24)16(23-26-2)13-6-4-3-5-11(13)10-27-15-8-7-12(9-14(15)19)18(20,21)22/h3-9H,10H2,1-2H3,(H,23,25);3-9H,10H2,1-2H3/b24-16+;23-16+
InChIKeyIXEAXXCLUXPOCL-RVLDUJNYSA-N
MW802.55 g/mol
LogP8.50
Rot. Bonds12

About (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

(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 (PubChem CID 172928235) has the molecular formula C36H31Cl2F6N3O7 and a molecular weight of 802.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172928235
Molecular FormulaC36H31Cl2F6N3O7
Molecular Weight802.55 g/mol
Exact Mass801.14
IUPAC Name(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
SMILESCNC(=O)/C(=N/OC)c1ccccc1COc1ccc(C(F)(F)F)cc1Cl.CO/N=C(/C(=O)OC)c1ccccc1COc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H16ClF3N2O3.C18H15ClF3NO4/c1-23-17(25)16(24-26-2)13-6-4-3-5-11(13)10-27-15-8-7-12(9-14(15)19)18(20,21)22;1-25-17(24)16(23-26-2)13-6-4-3-5-11(13)10-27-15-8-7-12(9-14(15)19)18(20,21)22/h3-9H,10H2,1-2H3,(H,23,25);3-9H,10H2,1-2H3/b24-16+;23-16+
InChIKeyIXEAXXCLUXPOCL-RVLDUJNYSA-N
XLogP8.50
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.55
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide;methyl (2E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate with MolForge

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Related Compounds

2-[2-[(4-chloronaphthalen-1-yl)oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 54211615
methyl (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357
methyl (2Z)-2-[2-[[2-chloro-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 86648080
(2E)-2-[2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 59898777
(2Z)-2-methoxyimino-N-methyl-2-[2-[(2-methylphenoxy)methyl]phenyl]acetamide
CID 15335383
2-[2-[(2-chloro-3-pyridinyl)oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 54236155
(2E)-2-[2-[(3,5-dichloro-4-methoxyphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87773755
2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 172917326
(2Z)-2-[2-[(4-chloro-3-ethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 22419059
(2E)-2-[2-[[3-chloro-5-(1-hydroxy-1-phenylethyl)-2-pyridinyl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 59971089
2-[2-[[3,5-dichloro-4-(2,2-dimethylpropoxy)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 173157091
methyl 2-methoxyimino-2-[2-[(2-methoxyphenoxy)methyl]phenyl]acetate
CID 139669220

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)/C(=N/OC)c1ccccc1COc1ccc(C(F)(F)F)cc1Cl.CO/N=C(/C(=O)OC)c1ccccc1COc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of (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?
The InChIKey is IXEAXXCLUXPOCL-RVLDUJNYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O3.C18H15ClF3NO4/c1-23-17(25)16(24-26-2)13-6-4-3-5-11(13)10-27-15-8-7-12(9-14(15)19)18(20,21)22;1-25-17(24)16(23-26-2)13-6-4-3-5-11(13)10-27-15-8-7-12(9-14(15)19)18(20,21)22/h3-9H,10H2,1-2H3,(H,23,25);3-9H,10H2,1-2H3/b24-16+;23-16+.
What are the key properties of (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?
(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 has a molecular weight of 802.55 g/mol, XLogP of 8.50, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172928235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).