methyl 2-(4-fluorophenyl)-5-methyl-4-oxohex-2-enoate

C14H15FO3 — CID 141092492

IUPACmethyl 2-(4-fluorophenyl)-5-methyl-4-oxohex-2-enoate
SMILESCOC(=O)C(=CC(=O)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C14H15FO3/c1-9(2)13(16)8-12(14(17)18-3)10-4-6-11(15)7-5-10/h4-9H,1-3H3
InChIKeyGBORANAJAHHKKI-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.61
Rot. Bonds4

About methyl 2-(4-fluorophenyl)-5-methyl-4-oxohex-2-enoate

methyl 2-(4-fluorophenyl)-5-methyl-4-oxohex-2-enoate (PubChem CID 141092492) has the molecular formula C14H15FO3 and a molecular weight of 250.27 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-5-methyl-4-oxohex-2-enoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-5-methyl-4-oxohex-2-enoate
PubChem CID141092492
Molecular FormulaC14H15FO3
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Namemethyl 2-(4-fluorophenyl)-5-methyl-4-oxohex-2-enoate
SMILESCOC(=O)C(=CC(=O)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C14H15FO3/c1-9(2)13(16)8-12(14(17)18-3)10-4-6-11(15)7-5-10/h4-9H,1-3H3
InChIKeyGBORANAJAHHKKI-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-(4-fluorophenyl)-3-hydroxyprop-2-enoate
CID 67828382
methyl 2-[(4-fluorophenyl)-iodomethylidene]-4-methyl-3-oxopentanoate
CID 173371193
dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate
CID 138972899
methyl (E)-3-amino-3-(4-fluorophenyl)prop-2-enoate
CID 67214792
CID 170307924
CID 170307924
methyl 4-[(1R)-1-(4-fluorophenyl)ethyl]benzoate
CID 146166532
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
1-(4-fluorophenyl)-2-methylpropan-1-one;sulfur dioxide
CID 158795498
methyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 130130051
2-(4-fluorophenyl)-4-oxopent-2-enoic acid
CID 142782295
methyl (2Z)-2-[(4-fluorophenyl)-hydroxymethylidene]-3-oxobutanoate
CID 54716242
(2S)-1-(4-fluorophenyl)-2,3-dimethylbutan-1-one
CID 143361678

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-5-methyl-4-oxohex-2-enoate?
The IUPAC name of methyl 2-(4-fluorophenyl)-5-methyl-4-oxohex-2-enoate (CID 141092492) is methyl 2-(4-fluorophenyl)-5-methyl-4-oxohex-2-enoate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-5-methyl-4-oxohex-2-enoate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-5-methyl-4-oxohex-2-enoate is COC(=O)C(=CC(=O)C(C)C)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-5-methyl-4-oxohex-2-enoate?
The InChIKey is GBORANAJAHHKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO3/c1-9(2)13(16)8-12(14(17)18-3)10-4-6-11(15)7-5-10/h4-9H,1-3H3.
What are the key properties of methyl 2-(4-fluorophenyl)-5-methyl-4-oxohex-2-enoate?
methyl 2-(4-fluorophenyl)-5-methyl-4-oxohex-2-enoate has a molecular weight of 250.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-5-methyl-4-oxohex-2-enoate is sourced from PubChem (CID 141092492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).