ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate

C12H10FNO3 — CID 45156696

IUPACethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)c1ccc(F)cc1
InChIInChI=1S/C12H10FNO3/c1-2-17-12(16)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-6,10H,2H2,1H3
InChIKeyDHHMSKCLHVABCE-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.71
Rot. Bonds4

About ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate

ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate (PubChem CID 45156696) has the molecular formula C12H10FNO3 and a molecular weight of 235.21 g/mol. Its IUPAC name is ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
PubChem CID45156696
Molecular FormulaC12H10FNO3
Molecular Weight235.21 g/mol
Exact Mass235.06
IUPAC Nameethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)c1ccc(F)cc1
InChIInChI=1S/C12H10FNO3/c1-2-17-12(16)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-6,10H,2H2,1H3
InChIKeyDHHMSKCLHVABCE-UHFFFAOYSA-N
XLogP1.71
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.71
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-oxo-3-phenylpropanoate
CID 3613418
ethyl (2S)-2-cyano-3-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-3-oxopropanoate
CID 872848
ethyl 4-cyano-2-(4-fluorobenzoyl)-3-methylbutanoate
CID 174936390
ethyl 2-cyano-5-(4-fluorophenyl)-5-iminopentanoate
CID 129168904
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
CID 98450272
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate
CID 11002231
ethyl 3-(4-fluorophenyl)-2-hydroxybut-3-enoate
CID 121013432
ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate
CID 99079667
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605
ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate
CID 54432269

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate (CID 45156696) is ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate is CCOC(=O)C(C#N)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate?
The InChIKey is DHHMSKCLHVABCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3/c1-2-17-12(16)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-6,10H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate?
ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate has a molecular weight of 235.21 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 45156696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).