ethyl 4-(4-fluorophenyl)-2-oxobutanoate

C12H13FO3 — CID 18370942

IUPACethyl 4-(4-fluorophenyl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C12H13FO3/c1-2-16-12(15)11(14)8-5-9-3-6-10(13)7-4-9/h3-4,6-7H,2,5,8H2,1H3
InChIKeyWZCTWAOEGUCKSY-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.89
Rot. Bonds5

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

ethyl 4-(4-fluorophenyl)-2-oxobutanoate (PubChem CID 18370942) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-oxobutanoate
PubChem CID18370942
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Nameethyl 4-(4-fluorophenyl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)CCc1ccc(F)cc1
InChIInChI=1S/C12H13FO3/c1-2-16-12(15)11(14)8-5-9-3-6-10(13)7-4-9/h3-4,6-7H,2,5,8H2,1H3
InChIKeyWZCTWAOEGUCKSY-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.89
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 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370211
ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate
CID 159126386
ethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate
CID 69137611
ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate
CID 91146657
ethyl 2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 19903100
ethyl N-[2-(4-fluorophenyl)ethyl]carbamate
CID 52904890
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate
CID 19962355
methyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate
CID 91322422
1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate
CID 163994694
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene
CID 159201025
ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate
CID 11637140

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-oxobutanoate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-oxobutanoate (CID 18370942) is ethyl 4-(4-fluorophenyl)-2-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-oxobutanoate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-oxobutanoate is CCOC(=O)C(=O)CCc1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-oxobutanoate?
The InChIKey is WZCTWAOEGUCKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-2-16-12(15)11(14)8-5-9-3-6-10(13)7-4-9/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-oxobutanoate?
ethyl 4-(4-fluorophenyl)-2-oxobutanoate has a molecular weight of 224.23 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-oxobutanoate is sourced from PubChem (CID 18370942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).