ethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate

C18H18N2O2 — CID 117048352

IUPACethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)C(C)(Cc1cccnc1)c1ccc(C#N)cc1
InChIInChI=1S/C18H18N2O2/c1-3-22-17(21)18(2,11-15-5-4-10-20-13-15)16-8-6-14(12-19)7-9-16/h4-10,13H,3,11H2,1-2H3
InChIKeyNXVGJFXWBBKETQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.02
Rot. Bonds5

About ethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate

ethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate (PubChem CID 117048352) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate
PubChem CID117048352
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Nameethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)C(C)(Cc1cccnc1)c1ccc(C#N)cc1
InChIInChI=1S/C18H18N2O2/c1-3-22-17(21)18(2,11-15-5-4-10-20-13-15)16-8-6-14(12-19)7-9-16/h4-10,13H,3,11H2,1-2H3
InChIKeyNXVGJFXWBBKETQ-UHFFFAOYSA-N
XLogP3.02
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate?
The IUPAC name of ethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate (CID 117048352) is ethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate.
What is the SMILES notation for ethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate?
The canonical SMILES for ethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate is CCOC(=O)C(C)(Cc1cccnc1)c1ccc(C#N)cc1.
What is the InChIKey of ethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate?
The InChIKey is NXVGJFXWBBKETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-3-22-17(21)18(2,11-15-5-4-10-20-13-15)16-8-6-14(12-19)7-9-16/h4-10,13H,3,11H2,1-2H3.
What are the key properties of ethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate?
ethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate has a molecular weight of 294.35 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 117048352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).