methyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate

C23H24FN3O5 — CID 162729233

IUPACmethyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)C(N)=CC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O5/c1-14-6-5-7-18(22(27-31-4)23(29)30-3)19(14)13-32-26-15(2)20(25)12-21(28)16-8-10-17(24)11-9-16/h5-12H,13,25H2,1-4H3/b20-12?,26-15+,27-22+
InChIKeySGLJJSVSPYHRHH-YJKGIHCVSA-N
MW441.46 g/mol
LogP3.28
Rot. Bonds9

About methyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate (PubChem CID 162729233) has the molecular formula C23H24FN3O5 and a molecular weight of 441.46 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
PubChem CID162729233
Molecular FormulaC23H24FN3O5
Molecular Weight441.46 g/mol
Exact Mass441.17
IUPAC Namemethyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)C(N)=CC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O5/c1-14-6-5-7-18(22(27-31-4)23(29)30-3)19(14)13-32-26-15(2)20(25)12-21(28)16-8-10-17(24)11-9-16/h5-12H,13,25H2,1-4H3/b20-12?,26-15+,27-22+
InChIKeySGLJJSVSPYHRHH-YJKGIHCVSA-N
XLogP3.28
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[2-[[(E)-[(Z)-3-amino-5-oxo-5-phenylpent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 162729367
(2E)-2-[2-[[(E)-[3-amino-5-oxo-5-[3-(trifluoromethyl)phenyl]pent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162729293
methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116
methyl (2E)-2-[2-[[(E)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024413
methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 168786404
(2E)-2-[2-[[(E)-[(3Z,5E)-3-amino-7-methyl-5-(trifluoromethyl)octa-3,5-dien-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162729370
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-pyridin-4-ylethylideneamino]oxymethyl]phenyl]acetate
CID 162729279
methyl (2E)-2-[2-[[(E)-1-(3-ethynyl-5-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024351
methyl (2E)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023853
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558
methyl (2E)-2-[2-[[(E)-1-(2-ethoxyphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024244
methyl (2E)-2-[2-[[(E)-1-(3-tert-butylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024249

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate (CID 162729233) is methyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1cccc(C)c1CO/N=C(\C)C(N)=CC(=O)c1ccc(F)cc1.
What is the InChIKey of methyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
The InChIKey is SGLJJSVSPYHRHH-YJKGIHCVSA-N. The full InChI is InChI=1S/C23H24FN3O5/c1-14-6-5-7-18(22(27-31-4)23(29)30-3)19(14)13-32-26-15(2)20(25)12-21(28)16-8-10-17(24)11-9-16/h5-12H,13,25H2,1-4H3/b20-12?,26-15+,27-22+.
What are the key properties of methyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate has a molecular weight of 441.46 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[(E)-[3-amino-5-(4-fluorophenyl)-5-oxopent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 162729233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).