methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate

C19H20FNO4 — CID 59971936

IUPACmethyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)C1=C(C(=O)c2ccc(F)cc2)CC(C)=C(C)C1
InChIInChI=1S/C19H20FNO4/c1-11-9-15(17(21-25-4)19(23)24-3)16(10-12(11)2)18(22)13-5-7-14(20)8-6-13/h5-8H,9-10H2,1-4H3/b21-17+
InChIKeyXJJYKWVKTGGNEF-HEHNFIMWSA-N
MW345.37 g/mol
LogP3.61
Rot. Bonds5

About methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate

methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate (PubChem CID 59971936) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
PubChem CID59971936
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Namemethyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)C1=C(C(=O)c2ccc(F)cc2)CC(C)=C(C)C1
InChIInChI=1S/C19H20FNO4/c1-11-9-15(17(21-25-4)19(23)24-3)16(10-12(11)2)18(22)13-5-7-14(20)8-6-13/h5-8H,9-10H2,1-4H3/b21-17+
InChIKeyXJJYKWVKTGGNEF-HEHNFIMWSA-N
XLogP3.61
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172929125
ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172960304
methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59971944
methyl (2E)-2-(4-chlorophenyl)-2-methoxyiminoacetate
CID 15416041
methyl 2-[4-[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxy-2,6-dimethylpyrimidin-5-yl]-2-oxoacetate
CID 10883925
methyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate
CID 54716242
methyl (Z)-2-(4-fluorophenyl)-3-hydroxyprop-2-enoate
CID 67828382
methyl 2-(4-fluorophenyl)-2-(4-methoxyphenyl)iminoacetate
CID 135079465
(1Z)-1-(2-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-1-methoxyiminopropan-2-one;tungsten
CID 172981590
methyl (2Z)-2-[2-[[(E)-[(1Z)-1-(4-fluorophenyl)-1-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 172947889
methyl 2-methoxyimino-2-[4-[(2-methylphenoxy)methyl]phenyl]acetate
CID 139669245
CID 170307924
CID 170307924

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate (CID 59971936) is methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)C1=C(C(=O)c2ccc(F)cc2)CC(C)=C(C)C1.
What is the InChIKey of methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
The InChIKey is XJJYKWVKTGGNEF-HEHNFIMWSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-11-9-15(17(21-25-4)19(23)24-3)16(10-12(11)2)18(22)13-5-7-14(20)8-6-13/h5-8H,9-10H2,1-4H3/b21-17+.
What are the key properties of methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate has a molecular weight of 345.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate is sourced from PubChem (CID 59971936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).