N-(2-chloroacetyl)-2-[2-[(ethylideneamino)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetamide

C21H19ClF3N3O4 — CID 173274904

IUPACN-(2-chloroacetyl)-2-[2-[(ethylideneamino)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetamide
SMILESCC=NC(O)(c1ccc(C(F)(F)F)cc1)c1ccccc1C(=NOC)C(=O)NC(=O)CCl
InChIInChI=1S/C21H19ClF3N3O4/c1-3-26-20(31,13-8-10-14(11-9-13)21(23,24)25)16-7-5-4-6-15(16)18(28-32-2)19(30)27-17(29)12-22/h3-11,31H,12H2,1-2H3,(H,27,29,30)
InChIKeyBHWBMLNXWXDHOW-UHFFFAOYSA-N
MW469.85 g/mol
LogP3.22
Rot. Bonds7

About N-(2-chloroacetyl)-2-[2-[(ethylideneamino)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetamide

N-(2-chloroacetyl)-2-[2-[(ethylideneamino)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetamide (PubChem CID 173274904) has the molecular formula C21H19ClF3N3O4 and a molecular weight of 469.85 g/mol. Its IUPAC name is N-(2-chloroacetyl)-2-[2-[(ethylideneamino)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetamide.

Molecular Properties

Compound NameN-(2-chloroacetyl)-2-[2-[(ethylideneamino)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetamide
PubChem CID173274904
Molecular FormulaC21H19ClF3N3O4
Molecular Weight469.85 g/mol
Exact Mass469.10
IUPAC NameN-(2-chloroacetyl)-2-[2-[(ethylideneamino)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetamide
SMILESCC=NC(O)(c1ccc(C(F)(F)F)cc1)c1ccccc1C(=NOC)C(=O)NC(=O)CCl
InChIInChI=1S/C21H19ClF3N3O4/c1-3-26-20(31,13-8-10-14(11-9-13)21(23,24)25)16-7-5-4-6-15(16)18(28-32-2)19(30)27-17(29)12-22/h3-11,31H,12H2,1-2H3,(H,27,29,30)
InChIKeyBHWBMLNXWXDHOW-UHFFFAOYSA-N
XLogP3.22
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.85
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-(2-methoxyacetyl)-2-methoxyimino-2-[2-[[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 11134406
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]acetamide
CID 170278670
(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-methoxyimino-N-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide
CID 15767096
methyl (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 11064561
(2Z)-2-(2-ethylphenyl)-2-methoxyimino-N-methylacetamide
CID 22886048
methyl (2E)-2-[2-[[(E)-[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 162441236
methyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 169285741
methyl (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357
2-chloro-N-[2-(1,1-difluoroethyl)phenyl]acetamide
CID 155580453
(2E)-2-methoxyimino-N-methyl-2-[2-[(Z)-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]iminomethyl]phenyl]acetamide
CID 101019202
[2-[N-methoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]methanol
CID 139855113

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroacetyl)-2-[2-[(ethylideneamino)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetamide?
The IUPAC name of N-(2-chloroacetyl)-2-[2-[(ethylideneamino)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetamide (CID 173274904) is N-(2-chloroacetyl)-2-[2-[(ethylideneamino)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetamide.
What is the SMILES notation for N-(2-chloroacetyl)-2-[2-[(ethylideneamino)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetamide?
The canonical SMILES for N-(2-chloroacetyl)-2-[2-[(ethylideneamino)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetamide is CC=NC(O)(c1ccc(C(F)(F)F)cc1)c1ccccc1C(=NOC)C(=O)NC(=O)CCl.
What is the InChIKey of N-(2-chloroacetyl)-2-[2-[(ethylideneamino)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetamide?
The InChIKey is BHWBMLNXWXDHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O4/c1-3-26-20(31,13-8-10-14(11-9-13)21(23,24)25)16-7-5-4-6-15(16)18(28-32-2)19(30)27-17(29)12-22/h3-11,31H,12H2,1-2H3,(H,27,29,30).
What are the key properties of N-(2-chloroacetyl)-2-[2-[(ethylideneamino)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetamide?
N-(2-chloroacetyl)-2-[2-[(ethylideneamino)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetamide has a molecular weight of 469.85 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroacetyl)-2-[2-[(ethylideneamino)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methoxyiminoacetamide is sourced from PubChem (CID 173274904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).