(2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide

C20H20ClF2N3O3 — CID 157024349

IUPAC(2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C(/c1ccc(Cl)cc1)C(F)F
InChIInChI=1S/C20H20ClF2N3O3/c1-12-5-4-6-15(18(25-28-3)20(27)24-2)16(12)11-29-26-17(19(22)23)13-7-9-14(21)10-8-13/h4-10,19H,11H2,1-3H3,(H,24,27)/b25-18+,26-17-
InChIKeyBSEXCRJBMMSUHO-WLPSRTECSA-N
MW423.85 g/mol
LogP3.93
Rot. Bonds8

About (2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide

(2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 157024349) has the molecular formula C20H20ClF2N3O3 and a molecular weight of 423.85 g/mol. Its IUPAC name is (2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
PubChem CID157024349
Molecular FormulaC20H20ClF2N3O3
Molecular Weight423.85 g/mol
Exact Mass423.12
IUPAC Name(2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C(/c1ccc(Cl)cc1)C(F)F
InChIInChI=1S/C20H20ClF2N3O3/c1-12-5-4-6-15(18(25-28-3)20(27)24-2)16(12)11-29-26-17(19(22)23)13-7-9-14(21)10-8-13/h4-10,19H,11H2,1-3H3,(H,24,27)/b25-18+,26-17-
InChIKeyBSEXCRJBMMSUHO-WLPSRTECSA-N
XLogP3.93
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 53.93
H-Bond Donors ≤ 51
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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Related Compounds

(2E)-2-[2-[[(E)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024258
(2E)-2-[2-[[(Z)-[1-(3,4-difluorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 172562935
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024252
(2E)-2-[2-[[(E)-1-[4-chloro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide;ethane
CID 157023816
(2Z)-2-[2-[[(Z)-3-formyliminobutan-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 54286590
(2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162434755
(2E)-2-[2-[[(E)-4-(2-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162385319
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-1-[2-[(2-methylpropan-2-yl)oxy]phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024147
(2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 171532907
(2E)-2-[2-[[(2,2-difluoro-1-phenylethyl)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 166823610
(2E)-2-[2-[[(E)-4-(3-hydroxyphenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 166885244
(2E)-2-[2-[[(E)-4-(4-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-N-ethyl-2-methoxyiminoacetamide
CID 166959767

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide (CID 157024349) is (2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N/OC)c1cccc(C)c1CO/N=C(/c1ccc(Cl)cc1)C(F)F.
What is the InChIKey of (2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is BSEXCRJBMMSUHO-WLPSRTECSA-N. The full InChI is InChI=1S/C20H20ClF2N3O3/c1-12-5-4-6-15(18(25-28-3)20(27)24-2)16(12)11-29-26-17(19(22)23)13-7-9-14(21)10-8-13/h4-10,19H,11H2,1-3H3,(H,24,27)/b25-18+,26-17-.
What are the key properties of (2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide?
(2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 423.85 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 157024349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).