ethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate

C18H24FNO4 — CID 11002231

IUPACethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate
SMILESCCOC(=O)C(C#N)C(CC(OCC)OCC)c1ccc(F)cc1
InChIInChI=1S/C18H24FNO4/c1-4-22-17(23-5-2)11-15(13-7-9-14(19)10-8-13)16(12-20)18(21)24-6-3/h7-10,15-17H,4-6,11H2,1-3H3
InChIKeyGCJHNZGFNMVYMH-UHFFFAOYSA-N
MW337.39 g/mol
LogP3.40
Rot. Bonds10

About ethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate

ethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate (PubChem CID 11002231) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is ethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate
PubChem CID11002231
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Nameethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate
SMILESCCOC(=O)C(C#N)C(CC(OCC)OCC)c1ccc(F)cc1
InChIInChI=1S/C18H24FNO4/c1-4-22-17(23-5-2)11-15(13-7-9-14(19)10-8-13)16(12-20)18(21)24-6-3/h7-10,15-17H,4-6,11H2,1-3H3
InChIKeyGCJHNZGFNMVYMH-UHFFFAOYSA-N
XLogP3.40
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
ethyl 2-cyano-3-phenylpentanoate
CID 519797
ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
ethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate
CID 3152220
ethyl (2R,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate
CID 7065951
ethyl (2R,3S)-2-cyano-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)propanoate
CID 98136928
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
ethyl (2R)-2-cyano-4,4-diethoxybutanoate
CID 40640298
ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate
CID 54432269
diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate
CID 101413948
ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate
CID 112500750
ethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate
CID 101446724

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate?
The IUPAC name of ethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate (CID 11002231) is ethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate.
What is the SMILES notation for ethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate?
The canonical SMILES for ethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate is CCOC(=O)C(C#N)C(CC(OCC)OCC)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate?
The InChIKey is GCJHNZGFNMVYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-4-22-17(23-5-2)11-15(13-7-9-14(19)10-8-13)16(12-20)18(21)24-6-3/h7-10,15-17H,4-6,11H2,1-3H3.
What are the key properties of ethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate?
ethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate has a molecular weight of 337.39 g/mol, XLogP of 3.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate is sourced from PubChem (CID 11002231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).