ethyl 2-benzyl-2-cyano-3-phenylpropanoate

C19H19NO2 — CID 11044573

IUPACethyl 2-benzyl-2-cyano-3-phenylpropanoate
SMILESCCOC(=O)C(C#N)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H19NO2/c1-2-22-18(21)19(15-20,13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12H,2,13-14H2,1H3
InChIKeyXJUHCRXGEPHJDK-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.54
Rot. Bonds6

About ethyl 2-benzyl-2-cyano-3-phenylpropanoate

ethyl 2-benzyl-2-cyano-3-phenylpropanoate (PubChem CID 11044573) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl 2-benzyl-2-cyano-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-2-cyano-3-phenylpropanoate
PubChem CID11044573
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Nameethyl 2-benzyl-2-cyano-3-phenylpropanoate
SMILESCCOC(=O)C(C#N)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H19NO2/c1-2-22-18(21)19(15-20,13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12H,2,13-14H2,1H3
InChIKeyXJUHCRXGEPHJDK-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-2-cyano-3-phenylpropanoate?
The IUPAC name of ethyl 2-benzyl-2-cyano-3-phenylpropanoate (CID 11044573) is ethyl 2-benzyl-2-cyano-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-benzyl-2-cyano-3-phenylpropanoate?
The canonical SMILES for ethyl 2-benzyl-2-cyano-3-phenylpropanoate is CCOC(=O)C(C#N)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-2-cyano-3-phenylpropanoate?
The InChIKey is XJUHCRXGEPHJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-2-22-18(21)19(15-20,13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12H,2,13-14H2,1H3.
What are the key properties of ethyl 2-benzyl-2-cyano-3-phenylpropanoate?
ethyl 2-benzyl-2-cyano-3-phenylpropanoate has a molecular weight of 293.37 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-2-cyano-3-phenylpropanoate is sourced from PubChem (CID 11044573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).