ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate

C15H16FNO3 — CID 174936390

IUPACethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate
SMILESCCOC(=O)C(C(=O)c1ccc(F)cc1)C(C)CC#N
InChIInChI=1S/C15H16FNO3/c1-3-20-15(19)13(10(2)8-9-17)14(18)11-4-6-12(16)7-5-11/h4-7,10,13H,3,8H2,1-2H3
InChIKeyZPEGMRSEIWBNGQ-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.74
Rot. Bonds6

About ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate

ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate (PubChem CID 174936390) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate
PubChem CID174936390
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Nameethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate
SMILESCCOC(=O)C(C(=O)c1ccc(F)cc1)C(C)CC#N
InChIInChI=1S/C15H16FNO3/c1-3-20-15(19)13(10(2)8-9-17)14(18)11-4-6-12(16)7-5-11/h4-7,10,13H,3,8H2,1-2H3
InChIKeyZPEGMRSEIWBNGQ-UHFFFAOYSA-N
XLogP2.74
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate
CID 129363153
diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate
CID 101413948
ethyl 2-acetyl-3-(4-fluorophenyl)butanoate
CID 18370888
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate
CID 121013432
ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate
CID 106849443
ethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate
CID 129168904
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605
ethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate
CID 146594312
ethyl 2-[(4-fluorobenzoyl)amino]-2-hydroxyacetate
CID 122388095

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate?
The IUPAC name of ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate (CID 174936390) is ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate.
What is the SMILES notation for ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate?
The canonical SMILES for ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate is CCOC(=O)C(C(=O)c1ccc(F)cc1)C(C)CC#N.
What is the InChIKey of ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate?
The InChIKey is ZPEGMRSEIWBNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-3-20-15(19)13(10(2)8-9-17)14(18)11-4-6-12(16)7-5-11/h4-7,10,13H,3,8H2,1-2H3.
What are the key properties of ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate?
ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate has a molecular weight of 277.30 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate is sourced from PubChem (CID 174936390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).