2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

C22H25FN4O4 — CID 59041141

IUPAC2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCCC(=NOCc1ccccc1C(=NOC)C(=O)NC)/C(=N\OC)c1ccc(F)cc1
InChIInChI=1S/C22H25FN4O4/c1-5-19(20(26-29-3)15-10-12-17(23)13-11-15)25-31-14-16-8-6-7-9-18(16)21(27-30-4)22(28)24-2/h6-13H,5,14H2,1-4H3,(H,24,28)/b25-19?,26-20-,27-21?
InChIKeyZPSQLXYVQXFSEM-WRYKEPKLSA-N
MW428.46 g/mol
LogP3.26
Rot. Bonds10

About 2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 59041141) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID59041141
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCCC(=NOCc1ccccc1C(=NOC)C(=O)NC)/C(=N\OC)c1ccc(F)cc1
InChIInChI=1S/C22H25FN4O4/c1-5-19(20(26-29-3)15-10-12-17(23)13-11-15)25-31-14-16-8-6-7-9-18(16)21(27-30-4)22(28)24-2/h6-13H,5,14H2,1-4H3,(H,24,28)/b25-19?,26-20-,27-21?
InChIKeyZPSQLXYVQXFSEM-WRYKEPKLSA-N
XLogP3.26
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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

methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 172947889
(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-1-(4-methylphenyl)ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024287
(2Z)-2-(2-ethylphenyl)-2-methoxyimino-N-methylacetamide
CID 22886048
2-methoxyimino-2-[2-[[(3-methoxyimino-4-phenylbutan-2-ylidene)amino]oxymethyl]phenyl]-N-methylacetamide
CID 72611267
2-[2-[[1-[(1R,2R)-2-(4-fluorophenyl)-2-methylcyclopropyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87950243
(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 156812657
methyl 2-[2-[[(1-chloro-2-methoxyiminobutylidene)amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 85387157
(2Z)-2-methoxyimino-N-methyl-2-[2-[(2-methylphenoxy)methyl]phenyl]acetamide
CID 15335383
(2E)-2-[2-[[(E)-1-(3-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 156812660
(2Z)-2-methoxyimino-2-[2-[[(Z)-[(1E)-1-methoxyimino-1-(2-methylcyclopropyl)propan-2-ylidene]amino]oxymethyl]phenyl]-N-methylacetamide
CID 91028424
N-[4-[(E)-N-methoxy-C-[(E)-N-[[2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]phenyl]methoxy]-C-methylcarbonimidoyl]carbonimidoyl]phenyl]-N,2,2-trimethylpropanamide
CID 59033390
(2E)-2-methoxyimino-N-methyl-2-[2-(pyrimidin-2-yloxymethyl)phenyl]acetamide
CID 19429899

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of 2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 59041141) is 2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for 2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for 2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is CCC(=NOCc1ccccc1C(=NOC)C(=O)NC)/C(=N\OC)c1ccc(F)cc1.
What is the InChIKey of 2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is ZPSQLXYVQXFSEM-WRYKEPKLSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-5-19(20(26-29-3)15-10-12-17(23)13-11-15)25-31-14-16-8-6-7-9-18(16)21(27-30-4)22(28)24-2/h6-13H,5,14H2,1-4H3,(H,24,28)/b25-19?,26-20-,27-21?.
What are the key properties of 2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 428.46 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 59041141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).