2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid

C17H15NO2 — CID 117048107

IUPAC2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid
SMILESCC(Cc1ccccc1)(C(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C17H15NO2/c1-17(16(19)20,11-13-5-3-2-4-6-13)15-9-7-14(12-18)8-10-15/h2-10H,11H2,1H3,(H,19,20)
InChIKeyWHFXPKUPXOZOCY-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.14
Rot. Bonds4

About 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid

2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid (PubChem CID 117048107) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid
PubChem CID117048107
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid
SMILESCC(Cc1ccccc1)(C(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C17H15NO2/c1-17(16(19)20,11-13-5-3-2-4-6-13)15-9-7-14(12-18)8-10-15/h2-10H,11H2,1H3,(H,19,20)
InChIKeyWHFXPKUPXOZOCY-UHFFFAOYSA-N
XLogP3.14
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid
CID 117048315
ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate
CID 117048143
4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid
CID 117049839
2-(4-cyanophenyl)-2-methoxy-3-phenylpropanamide
CID 172727597
4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile
CID 115481593
2-(4-cyanophenyl)-2-hydroxypropanoic acid
CID 11513906
ethyl 2-(4-cyanophenyl)-2-methyl-3-pyridin-3-ylpropanoate
CID 117048352
(2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid
CID 70837094
3-(4-cyanophenyl)-3-methylbutanoic acid
CID 71620536
4-hydroxy-2-methyl-1,2-diphenylpentan-3-one
CID 174770449
2-(4-cyanophenyl)-2-hydroxy-2-phenylacetamide
CID 139613574
ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
CID 117049504

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid (CID 117048107) is 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid is CC(Cc1ccccc1)(C(=O)O)c1ccc(C#N)cc1.
What is the InChIKey of 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid?
The InChIKey is WHFXPKUPXOZOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-17(16(19)20,11-13-5-3-2-4-6-13)15-9-7-14(12-18)8-10-15/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid?
2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid has a molecular weight of 265.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 117048107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).