2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

C21H21ClFN3O3 — CID 90819459

IUPAC2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESC=C(NOCc1ccccc1C(=NOC)C(=O)NC)c1ccc(C=C(F)Cl)cc1
InChIInChI=1S/C21H21ClFN3O3/c1-14(16-10-8-15(9-11-16)12-19(22)23)25-29-13-17-6-4-5-7-18(17)20(26-28-3)21(27)24-2/h4-12,25H,1,13H2,2-3H3,(H,24,27)
InChIKeyIWMAWZCUCCWSDV-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.98
Rot. Bonds9

About 2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 90819459) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID90819459
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESC=C(NOCc1ccccc1C(=NOC)C(=O)NC)c1ccc(C=C(F)Cl)cc1
InChIInChI=1S/C21H21ClFN3O3/c1-14(16-10-8-15(9-11-16)12-19(22)23)25-29-13-17-6-4-5-7-18(17)20(26-28-3)21(27)24-2/h4-12,25H,1,13H2,2-3H3,(H,24,27)
InChIKeyIWMAWZCUCCWSDV-UHFFFAOYSA-N
XLogP3.98
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.98
H-Bond Donors ≤ 52
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

2-[2-[[1-[3-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 91259662
2-[2-[[1-[3-[(E)-1-fluoro-2-phenylethenoxy]phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 173055897
(2E)-2-[2-[[1-[3-(2-chloro-2-fluoroethenyl)phenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87569029
methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 91027398
(2Z)-2-(2-ethylphenyl)-2-methoxyimino-N-methylacetamide
CID 22886048
2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide
CID 57300176
2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 90720391
(2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 175178181
methyl 2-[2-[[4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 90795035
(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024287
(2E)-2-methoxyimino-N-methyl-2-[2-(pyrimidin-2-yloxymethyl)phenyl]acetamide
CID 19429899
2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 59041141

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of 2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 90819459) is 2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for 2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for 2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is C=C(NOCc1ccccc1C(=NOC)C(=O)NC)c1ccc(C=C(F)Cl)cc1.
What is the InChIKey of 2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is IWMAWZCUCCWSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-14(16-10-8-15(9-11-16)12-19(22)23)25-29-13-17-6-4-5-7-18(17)20(26-28-3)21(27)24-2/h4-12,25H,1,13H2,2-3H3,(H,24,27).
What are the key properties of 2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 417.87 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[4-(2-chloro-2-fluoroethenyl)phenyl]ethenylamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 90819459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).