ethyl 4-cyano-2,2-diphenylbutanoate

C19H19NO2 — CID 67358715

IUPACethyl 4-cyano-2,2-diphenylbutanoate
SMILESCCOC(=O)C(CCC#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO2/c1-2-22-18(21)19(14-9-15-20,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13H,2,9,14H2,1H3
InChIKeyRQWHZPIDRFYXQD-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.84
Rot. Bonds6

About ethyl 4-cyano-2,2-diphenylbutanoate

ethyl 4-cyano-2,2-diphenylbutanoate (PubChem CID 67358715) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl 4-cyano-2,2-diphenylbutanoate.

Molecular Properties

Compound Nameethyl 4-cyano-2,2-diphenylbutanoate
PubChem CID67358715
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Nameethyl 4-cyano-2,2-diphenylbutanoate
SMILESCCOC(=O)C(CCC#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO2/c1-2-22-18(21)19(14-9-15-20,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13H,2,9,14H2,1H3
InChIKeyRQWHZPIDRFYXQD-UHFFFAOYSA-N
XLogP3.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate
CID 117049674
2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate
CID 87552469
ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate
CID 3640925
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl 4-cyano-2,2-diethylbutanoate
CID 88821500
4-methyl-5-oxo-4-phenylhexanenitrile
CID 12751068
methyl 4-(cyanomethoxy)-2,2-diphenylbutanoate
CID 162514854
ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate
CID 117065662
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2,2-diphenylbutanoate?
The IUPAC name of ethyl 4-cyano-2,2-diphenylbutanoate (CID 67358715) is ethyl 4-cyano-2,2-diphenylbutanoate.
What is the SMILES notation for ethyl 4-cyano-2,2-diphenylbutanoate?
The canonical SMILES for ethyl 4-cyano-2,2-diphenylbutanoate is CCOC(=O)C(CCC#N)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 4-cyano-2,2-diphenylbutanoate?
The InChIKey is RQWHZPIDRFYXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-2-22-18(21)19(14-9-15-20,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13H,2,9,14H2,1H3.
What are the key properties of ethyl 4-cyano-2,2-diphenylbutanoate?
ethyl 4-cyano-2,2-diphenylbutanoate has a molecular weight of 293.37 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2,2-diphenylbutanoate is sourced from PubChem (CID 67358715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).