ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate

C20H19NO3 — CID 11088527

IUPACethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
SMILESCCOC(=O)C(C#N)C(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-2-24-20(23)18(14-21)17(15-9-5-3-6-10-15)13-19(22)16-11-7-4-8-12-16/h3-12,17-18H,2,13H2,1H3
InChIKeyVXILGTHYTKXXGM-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.75
Rot. Bonds7

About ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate

ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate (PubChem CID 11088527) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate.

Molecular Properties

Compound Nameethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
PubChem CID11088527
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Nameethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
SMILESCCOC(=O)C(C#N)C(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-2-24-20(23)18(14-21)17(15-9-5-3-6-10-15)13-19(22)16-11-7-4-8-12-16/h3-12,17-18H,2,13H2,1H3
InChIKeyVXILGTHYTKXXGM-UHFFFAOYSA-N
XLogP3.75
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-3-phenylpentanoate
CID 519797
ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate
CID 44614627
dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate
CID 158712689
ethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate
CID 10589507
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate
CID 70677493
diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate
CID 129363153
ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate
CID 134899560
ethyl 2-benzhydryloxy-2-cyanoacetate
CID 24975162
2-phenacylhexanenitrile
CID 162717827
methyl (3S)-2-methyl-5-oxo-3,5-diphenylpentanoate
CID 58174664

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate?
The IUPAC name of ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate (CID 11088527) is ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate.
What is the SMILES notation for ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate?
The canonical SMILES for ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate is CCOC(=O)C(C#N)C(CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate?
The InChIKey is VXILGTHYTKXXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-2-24-20(23)18(14-21)17(15-9-5-3-6-10-15)13-19(22)16-11-7-4-8-12-16/h3-12,17-18H,2,13H2,1H3.
What are the key properties of ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate?
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate has a molecular weight of 321.38 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate is sourced from PubChem (CID 11088527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).