ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate

C15H16FNO4 — CID 107666565

IUPACethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)COc1ccc(C#N)cc1F
InChIInChI=1S/C15H16FNO4/c1-4-20-14(19)15(2,3)13(18)9-21-12-6-5-10(8-17)7-11(12)16/h5-7H,4,9H2,1-3H3
InChIKeyWGFWJMBBUXSOMH-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.23
Rot. Bonds6

About ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate

ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate (PubChem CID 107666565) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate
PubChem CID107666565
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Nameethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)COc1ccc(C#N)cc1F
InChIInChI=1S/C15H16FNO4/c1-4-20-14(19)15(2,3)13(18)9-21-12-6-5-10(8-17)7-11(12)16/h5-7H,4,9H2,1-3H3
InChIKeyWGFWJMBBUXSOMH-UHFFFAOYSA-N
XLogP2.23
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-[2-(4-methylphenyl)-2-oxoethoxy]benzonitrile
CID 103793465
3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile
CID 103793496
3-fluoro-4-(5-oxohexoxy)benzonitrile
CID 104891719
[2-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoroprop-2-enyl] carbamate
CID 175410754
3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile
CID 14774191
ethyl 2-(2-amino-4-cyanophenoxy)acetate
CID 61388704
4-(4-cyano-2-fluorophenoxy)-N,N-dimethylbutanamide
CID 107670437
4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile
CID 103793502
2-(4-cyano-2-fluorophenoxy)-N-(2-fluorophenyl)acetamide
CID 103793510
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
3-fluoro-4-nonoxybenzonitrile
CID 107670423
(4-cyano-2-fluorophenoxy)boronic acid
CID 142767760

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate (CID 107666565) is ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate is CCOC(=O)C(C)(C)C(=O)COc1ccc(C#N)cc1F.
What is the InChIKey of ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate?
The InChIKey is WGFWJMBBUXSOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO4/c1-4-20-14(19)15(2,3)13(18)9-21-12-6-5-10(8-17)7-11(12)16/h5-7H,4,9H2,1-3H3.
What are the key properties of ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate?
ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate has a molecular weight of 293.29 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 107666565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).