ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate

C19H19NO2 — CID 117048143

IUPACethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C19H19NO2/c1-3-22-18(21)19(2,13-15-7-5-4-6-8-15)17-11-9-16(14-20)10-12-17/h4-12H,3,13H2,1-2H3
InChIKeyLPVZZAQIYIQTCH-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.62
Rot. Bonds5

About ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate

ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate (PubChem CID 117048143) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate
PubChem CID117048143
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Nameethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C19H19NO2/c1-3-22-18(21)19(2,13-15-7-5-4-6-8-15)17-11-9-16(14-20)10-12-17/h4-12H,3,13H2,1-2H3
InChIKeyLPVZZAQIYIQTCH-UHFFFAOYSA-N
XLogP3.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate
CID 117048352
2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid
CID 117048107
ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
CID 117049504
2-(4-cyanophenyl)-2-methoxy-3-phenylpropanamide
CID 172727597
ethyl 2-(3,5-difluorophenyl)-2-methyl-3-phenylpropanoate
CID 117048127
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846
ethyl 2,2-bis[(4-cyanophenyl)methyl]-3-oxobutanoate
CID 69408236
ethyl 2-(2-cyanophenyl)-2-methylbutanoate
CID 117047728
2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid
CID 117048315
benzonitrile;ethyl acetate;hydrate
CID 174550045
azane;ethyl 2-(dimethylamino)-2-methyl-3-phenylpropanoate;hydroiodide
CID 174880541
ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate
CID 175273324

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate (CID 117048143) is ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate is CCOC(=O)C(C)(Cc1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate?
The InChIKey is LPVZZAQIYIQTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-3-22-18(21)19(2,13-15-7-5-4-6-8-15)17-11-9-16(14-20)10-12-17/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate?
ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate has a molecular weight of 293.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 117048143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).