ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate

C16H18N2O2 — CID 117065662

IUPACethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate
SMILESCCOC(=O)C(C#N)(CC)C(C)(C#N)c1ccccc1
InChIInChI=1S/C16H18N2O2/c1-4-16(12-18,14(19)20-5-2)15(3,11-17)13-9-7-6-8-10-13/h6-10H,4-5H2,1-3H3
InChIKeyKHMZDXPHUGUPOD-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.95
Rot. Bonds5

About ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate

ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate (PubChem CID 117065662) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate
PubChem CID117065662
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Nameethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate
SMILESCCOC(=O)C(C#N)(CC)C(C)(C#N)c1ccccc1
InChIInChI=1S/C16H18N2O2/c1-4-16(12-18,14(19)20-5-2)15(3,11-17)13-9-7-6-8-10-13/h6-10H,4-5H2,1-3H3
InChIKeyKHMZDXPHUGUPOD-UHFFFAOYSA-N
XLogP2.95
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
ethyl 2-cyano-2-phenylhex-4-ynoate
CID 24808232
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate
CID 3640925
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841
ethyl (E)-2-cyano-5-methyl-2,6-diphenylhex-4-enoate
CID 11078143
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate
CID 20532025
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
triethyl 3-cyano-2-methyl-1-phenylprop-2-ene-1,1,3-tricarboxylate
CID 68831464
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate?
The IUPAC name of ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate (CID 117065662) is ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate.
What is the SMILES notation for ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate?
The canonical SMILES for ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate is CCOC(=O)C(C#N)(CC)C(C)(C#N)c1ccccc1.
What is the InChIKey of ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate?
The InChIKey is KHMZDXPHUGUPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-4-16(12-18,14(19)20-5-2)15(3,11-17)13-9-7-6-8-10-13/h6-10H,4-5H2,1-3H3.
What are the key properties of ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate?
ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate has a molecular weight of 270.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate is sourced from PubChem (CID 117065662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).