ethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate

C20H24N2O2 — CID 125466918

IUPACethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate
SMILESCCOC(=O)[C@@](C#N)(CCC#N)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H24N2O2/c1-2-24-19(23)20(15-22,13-6-14-21)18-11-9-17(10-12-18)16-7-4-3-5-8-16/h9-12,16H,2-8,13H2,1H3/t20-/m1/s1
InChIKeyVGFNHVGWBLPCPN-HXUWFJFHSA-N
MW324.42 g/mol
LogP4.36
Rot. Bonds6

About ethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate

ethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate (PubChem CID 125466918) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is ethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate.

Molecular Properties

Compound Nameethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate
PubChem CID125466918
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Nameethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate
SMILESCCOC(=O)[C@@](C#N)(CCC#N)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H24N2O2/c1-2-24-19(23)20(15-22,13-6-14-21)18-11-9-17(10-12-18)16-7-4-3-5-8-16/h9-12,16H,2-8,13H2,1H3/t20-/m1/s1
InChIKeyVGFNHVGWBLPCPN-HXUWFJFHSA-N
XLogP4.36
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate
CID 117049494
ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
CID 138963989
ethyl 2-(4-cyclopropylphenyl)-2,2-difluoroacetate
CID 118647046
ethyl 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
ethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate
CID 129386228
ethyl 2-[(4-cyclohexylbenzoyl)amino]acetate
CID 60547206
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate
CID 117049674
[1-chloro-1-(4-cyclohexylphenyl)propyl] acetate
CID 67594889
ethyl 4-[2-(4-cyclohexylphenyl)acetyl]piperazine-1-carboxylate
CID 110803487
(4-cyclopentylphenyl) ethyl carbonate
CID 152547473
ethyl 2-(4-cyclohexylphenyl)cyclopropane-1-carboxylate
CID 70420444

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate?
The IUPAC name of ethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate (CID 125466918) is ethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate.
What is the SMILES notation for ethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate?
The canonical SMILES for ethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate is CCOC(=O)[C@@](C#N)(CCC#N)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of ethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate?
The InChIKey is VGFNHVGWBLPCPN-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-2-24-19(23)20(15-22,13-6-14-21)18-11-9-17(10-12-18)16-7-4-3-5-8-16/h9-12,16H,2-8,13H2,1H3/t20-/m1/s1.
What are the key properties of ethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate?
ethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate has a molecular weight of 324.42 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2,4-dicyano-2-(4-cyclohexylphenyl)butanoate is sourced from PubChem (CID 125466918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).