ethyl 2-cyano-3-(furan-2-yl)-4-phenylbutanoate

C17H17NO3 — CID 664955

IUPACethyl 2-cyano-3-(furan-2-yl)-4-phenylbutanoate
SMILESCCOC(=O)C(C#N)C(Cc1ccccc1)c1ccco1
InChIInChI=1S/C17H17NO3/c1-2-20-17(19)15(12-18)14(16-9-6-10-21-16)11-13-7-4-3-5-8-13/h3-10,14-15H,2,11H2,1H3
InChIKeyKMYJGYUGDSWKGF-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.31
Rot. Bonds6

About ethyl 2-cyano-3-(furan-2-yl)-4-phenylbutanoate

ethyl 2-cyano-3-(furan-2-yl)-4-phenylbutanoate (PubChem CID 664955) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is ethyl 2-cyano-3-(furan-2-yl)-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(furan-2-yl)-4-phenylbutanoate
PubChem CID664955
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Nameethyl 2-cyano-3-(furan-2-yl)-4-phenylbutanoate
SMILESCCOC(=O)C(C#N)C(Cc1ccccc1)c1ccco1
InChIInChI=1S/C17H17NO3/c1-2-20-17(19)15(12-18)14(16-9-6-10-21-16)11-13-7-4-3-5-8-13/h3-10,14-15H,2,11H2,1H3
InChIKeyKMYJGYUGDSWKGF-UHFFFAOYSA-N
XLogP3.31
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(furan-2-yl)-4-phenylbutanoate?
The IUPAC name of ethyl 2-cyano-3-(furan-2-yl)-4-phenylbutanoate (CID 664955) is ethyl 2-cyano-3-(furan-2-yl)-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-cyano-3-(furan-2-yl)-4-phenylbutanoate?
The canonical SMILES for ethyl 2-cyano-3-(furan-2-yl)-4-phenylbutanoate is CCOC(=O)C(C#N)C(Cc1ccccc1)c1ccco1.
What is the InChIKey of ethyl 2-cyano-3-(furan-2-yl)-4-phenylbutanoate?
The InChIKey is KMYJGYUGDSWKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-2-20-17(19)15(12-18)14(16-9-6-10-21-16)11-13-7-4-3-5-8-13/h3-10,14-15H,2,11H2,1H3.
What are the key properties of ethyl 2-cyano-3-(furan-2-yl)-4-phenylbutanoate?
ethyl 2-cyano-3-(furan-2-yl)-4-phenylbutanoate has a molecular weight of 283.33 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(furan-2-yl)-4-phenylbutanoate is sourced from PubChem (CID 664955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).