(2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

C21H23ClFN3O4 — CID 171532907

IUPAC(2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCCOC/C(=N\OCc1c(Cl)cccc1/C(=N\OC)C(=O)NC)c1ccc(F)cc1
InChIInChI=1S/C21H23ClFN3O4/c1-4-29-13-19(14-8-10-15(23)11-9-14)25-30-12-17-16(6-5-7-18(17)22)20(26-28-3)21(27)24-2/h5-11H,4,12-13H2,1-3H3,(H,24,27)/b25-19+,26-20+
InChIKeyHWFJOYFFQAHGTC-FQHZWJPGSA-N
MW435.88 g/mol
LogP3.53
Rot. Bonds10

About (2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

(2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 171532907) has the molecular formula C21H23ClFN3O4 and a molecular weight of 435.88 g/mol. Its IUPAC name is (2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID171532907
Molecular FormulaC21H23ClFN3O4
Molecular Weight435.88 g/mol
Exact Mass435.14
IUPAC Name(2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCCOC/C(=N\OCc1c(Cl)cccc1/C(=N\OC)C(=O)NC)c1ccc(F)cc1
InChIInChI=1S/C21H23ClFN3O4/c1-4-29-13-19(14-8-10-15(23)11-9-14)25-30-12-17-16(6-5-7-18(17)22)20(26-28-3)21(27)24-2/h5-11H,4,12-13H2,1-3H3,(H,24,27)/b25-19+,26-20+
InChIKeyHWFJOYFFQAHGTC-FQHZWJPGSA-N
XLogP3.53
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl (2E)-2-[3-chloro-2-[[(Z)-[2-methoxy-1-(3,4,5-trifluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 171532834
(2E)-2-[2-[[(Z)-[1-(3,4-difluorophenyl)-2-methoxyethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 172562935
methyl (E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(3-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 171532917
(2E)-2-[2-[[(Z)-[1-(4-chlorophenyl)-2,2-difluoroethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024349
2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 59041141
methyl (2E)-2-[3-chloro-2-[[(Z)-[1-(4-chloro-2-fluorophenyl)-2-methoxyethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 171532852
(2E)-2-[2-[[(E)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024258
(2E)-2-[2-[[(E)-4-(2-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162385319
(2E)-2-[2-[[(E)-(4-chloro-2,3-dihydroinden-1-ylidene)amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162434755
(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-fluoro-2-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024148
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-1-[2-[(2-methylpropan-2-yl)oxy]phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024147

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 171532907) is (2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is CCOC/C(=N\OCc1c(Cl)cccc1/C(=N\OC)C(=O)NC)c1ccc(F)cc1.
What is the InChIKey of (2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is HWFJOYFFQAHGTC-FQHZWJPGSA-N. The full InChI is InChI=1S/C21H23ClFN3O4/c1-4-29-13-19(14-8-10-15(23)11-9-14)25-30-12-17-16(6-5-7-18(17)22)20(26-28-3)21(27)24-2/h5-11H,4,12-13H2,1-3H3,(H,24,27)/b25-19+,26-20+.
What are the key properties of (2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
(2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 435.88 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-chloro-2-[[(Z)-[2-ethoxy-1-(4-fluorophenyl)ethylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 171532907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).