ethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate

C16H14FNO3 — CID 3152220

IUPACethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate
SMILESCCOC(=O)C(C#N)C(c1ccc(F)cc1)c1ccco1
InChIInChI=1S/C16H14FNO3/c1-2-20-16(19)13(10-18)15(14-4-3-9-21-14)11-5-7-12(17)8-6-11/h3-9,13,15H,2H2,1H3
InChIKeyIQBBPFRKRLWGRA-UHFFFAOYSA-N
MW287.29 g/mol
LogP3.25
Rot. Bonds5

About ethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate

ethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate (PubChem CID 3152220) has the molecular formula C16H14FNO3 and a molecular weight of 287.29 g/mol. Its IUPAC name is ethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate
PubChem CID3152220
Molecular FormulaC16H14FNO3
Molecular Weight287.29 g/mol
Exact Mass287.10
IUPAC Nameethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate
SMILESCCOC(=O)C(C#N)C(c1ccc(F)cc1)c1ccco1
InChIInChI=1S/C16H14FNO3/c1-2-20-16(19)13(10-18)15(14-4-3-9-21-14)11-5-7-12(17)8-6-11/h3-9,13,15H,2H2,1H3
InChIKeyIQBBPFRKRLWGRA-UHFFFAOYSA-N
XLogP3.25
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-5,5-diethoxy-3-(4-fluorophenyl)pentanoate
CID 11002231
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
ethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate
CID 67015643
ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate
CID 54432269
ethyl 4,4-dicyano-3-(furan-2-yl)butanoate
CID 11020747
ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate
CID 102489421
ethyl 2-cyano-3-(4-fluorophenyl)-3-oxopropanoate
CID 45156696
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-3-phenylpentanoate
CID 519797
ethyl (2R,3S)-2-cyano-3-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)propanoate
CID 129386184
ethyl 2-[[cyano-(4-fluorophenyl)methyl]amino]acetate
CID 112500750

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate?
The IUPAC name of ethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate (CID 3152220) is ethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate.
What is the SMILES notation for ethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate?
The canonical SMILES for ethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate is CCOC(=O)C(C#N)C(c1ccc(F)cc1)c1ccco1.
What is the InChIKey of ethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate?
The InChIKey is IQBBPFRKRLWGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3/c1-2-20-16(19)13(10-18)15(14-4-3-9-21-14)11-5-7-12(17)8-6-11/h3-9,13,15H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate?
ethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate has a molecular weight of 287.29 g/mol, XLogP of 3.25, 5 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-(furan-2-yl)propanoate is sourced from PubChem (CID 3152220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).