methyl 4-(4-fluorophenyl)-2-oxobutanoate

C11H11FO3 — CID 18370211

IUPACmethyl 4-(4-fluorophenyl)-2-oxobutanoate
SMILESCOC(=O)C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C11H11FO3/c1-15-11(14)10(13)7-4-8-2-5-9(12)6-3-8/h2-3,5-6H,4,7H2,1H3
InChIKeyOFGFLZKXUBLUSS-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.50
Rot. Bonds4

About methyl 4-(4-fluorophenyl)-2-oxobutanoate

methyl 4-(4-fluorophenyl)-2-oxobutanoate (PubChem CID 18370211) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-2-oxobutanoate
PubChem CID18370211
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Namemethyl 4-(4-fluorophenyl)-2-oxobutanoate
SMILESCOC(=O)C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C11H11FO3/c1-15-11(14)10(13)7-4-8-2-5-9(12)6-3-8/h2-3,5-6H,4,7H2,1H3
InChIKeyOFGFLZKXUBLUSS-UHFFFAOYSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate
CID 91322422
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
methyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370340
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
methyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate
CID 112616592
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
3-(4-fluorophenyl)-N-(2-methoxyethoxy)propanamide
CID 79676858
3-(4-fluorophenyl)-N-(2-methoxyethyl)propanamide
CID 70870353
methyl (E)-5-[4-(4-fluorophenyl)phenyl]-3-methylpent-2-enoate
CID 82543606
3-(4-fluorophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 11586950
3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 18107472
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-2-oxobutanoate?
The IUPAC name of methyl 4-(4-fluorophenyl)-2-oxobutanoate (CID 18370211) is methyl 4-(4-fluorophenyl)-2-oxobutanoate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-2-oxobutanoate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-2-oxobutanoate is COC(=O)C(=O)CCc1ccc(F)cc1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-2-oxobutanoate?
The InChIKey is OFGFLZKXUBLUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3/c1-15-11(14)10(13)7-4-8-2-5-9(12)6-3-8/h2-3,5-6H,4,7H2,1H3.
What are the key properties of methyl 4-(4-fluorophenyl)-2-oxobutanoate?
methyl 4-(4-fluorophenyl)-2-oxobutanoate has a molecular weight of 210.20 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-2-oxobutanoate is sourced from PubChem (CID 18370211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).