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

C19H20FNO4 — CID 54472644

IUPACmethyl 2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
SMILESCON=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
InChIKeyXJJYKWVKTGGNEF-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.61
Rot. Bonds5

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

methyl 2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate (PubChem CID 54472644) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
PubChem CID54472644
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Namemethyl 2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
SMILESCON=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
InChIKeyXJJYKWVKTGGNEF-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
The IUPAC name of methyl 2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate (CID 54472644) is methyl 2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl 2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
The canonical SMILES for methyl 2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate is CON=C(C(=O)OC)C1=C(C(=O)c2ccc(F)cc2)CC(C)=C(C)C1.
What is the InChIKey of methyl 2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
The InChIKey is XJJYKWVKTGGNEF-UHFFFAOYSA-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.
What are the key properties of methyl 2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
methyl 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 2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate is sourced from PubChem (CID 54472644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).