ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate

C18H23NO2 — CID 22718294

IUPACethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate
SMILESCCOC(=O)CC(C#N)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C18H23NO2/c1-2-21-17(20)13-18(14-19,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16H,2,4,7-8,11-13H2,1H3
InChIKeyDQLZACBMFFAHTP-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.98
Rot. Bonds5

About ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate

ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate (PubChem CID 22718294) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate
PubChem CID22718294
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Nameethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate
SMILESCCOC(=O)CC(C#N)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C18H23NO2/c1-2-21-17(20)13-18(14-19,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16H,2,4,7-8,11-13H2,1H3
InChIKeyDQLZACBMFFAHTP-UHFFFAOYSA-N
XLogP3.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-cyclohexyl-3-hydroxy-3-phenylpropanoate
CID 12565684
ethyl 2-cyclohexyl-2-hydroxy-3,4-dimethyl-4-phenylpentanoate
CID 174492804
ethyl 3,3-diphenyl-3-piperidin-1-ylpropanoate
CID 10172125
diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate
CID 135021532
2-cyclohexyl-2-phenyl-4-piperidin-1-ylbutanenitrile
CID 24842565
2-cyclohexyl-2-hydroxy-2-phenylacetonitrile
CID 87077411
(2S)-2-cyclohexyl-2-hydroxy-2-phenylacetonitrile
CID 134856178
ethyl 3-hydroxy-3-phenylhex-4-enoate
CID 66650446
ethyl 2-(cyclopentylamino)-2-phenylpropanoate
CID 54893875
ethyl 2-[(3S)-1-cyclohexylpyrrolidin-3-yl]-2,2-diphenylacetate
CID 95560277
ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate
CID 100974309
ethyl 4-tritylpiperidine-1-carboxylate
CID 22911669

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate?
The IUPAC name of ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate (CID 22718294) is ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate?
The canonical SMILES for ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate is CCOC(=O)CC(C#N)(c1ccccc1)C1CCCCC1.
What is the InChIKey of ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate?
The InChIKey is DQLZACBMFFAHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-2-21-17(20)13-18(14-19,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16H,2,4,7-8,11-13H2,1H3.
What are the key properties of ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate?
ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate has a molecular weight of 285.39 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate is sourced from PubChem (CID 22718294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).