2-cyano-3,3-diphenylbutanoic acid

C17H15NO2 — CID 19781187

IUPAC2-cyano-3,3-diphenylbutanoic acid
SMILESCC(c1ccccc1)(c1ccccc1)C(C#N)C(=O)O
InChIInChI=1S/C17H15NO2/c1-17(15(12-18)16(19)20,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15H,1H3,(H,19,20)
InChIKeyJYXSUDCUOTUQLP-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.22
Rot. Bonds4

About 2-cyano-3,3-diphenylbutanoic acid

2-cyano-3,3-diphenylbutanoic acid (PubChem CID 19781187) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-cyano-3,3-diphenylbutanoic acid.

Molecular Properties

Compound Name2-cyano-3,3-diphenylbutanoic acid
PubChem CID19781187
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name2-cyano-3,3-diphenylbutanoic acid
SMILESCC(c1ccccc1)(c1ccccc1)C(C#N)C(=O)O
InChIInChI=1S/C17H15NO2/c1-17(15(12-18)16(19)20,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15H,1H3,(H,19,20)
InChIKeyJYXSUDCUOTUQLP-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,1-diphenylethyl)propanedioyl dichloride
CID 139978063
2-(1,1-diphenylethyl)propanediamide
CID 175584560
[(1S)-1-cyano-1-phenylethyl] acetate
CID 13433573
2-(3-methyl-2,3-diphenylbutan-2-yl)propanedioic acid
CID 140623403
N-(2-cyano-3,3-dimethylbutanoyl)benzamide
CID 13449411
4-methyl-5-oxo-4-phenylhexanenitrile
CID 12751068
4-methyl-1-methylsulfonyl-4-phenylpentan-3-ol
CID 55180745
Se-methyl 2-cyano-2-phenylpropaneselenoate
CID 15778728
(1-cyano-1-hydroxy-2-phenylpropan-2-yl) benzoate
CID 132966637
2-ethyl-3-hydroxy-3-phenylbutanenitrile
CID 79129309
N-(2-cyanopropyl)-N,2-dimethyl-2-phenylpropanamide
CID 54990418
(3S)-3-amino-4-methyl-4-phenylpentan-2-one
CID 138709724

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3,3-diphenylbutanoic acid?
The IUPAC name of 2-cyano-3,3-diphenylbutanoic acid (CID 19781187) is 2-cyano-3,3-diphenylbutanoic acid.
What is the SMILES notation for 2-cyano-3,3-diphenylbutanoic acid?
The canonical SMILES for 2-cyano-3,3-diphenylbutanoic acid is CC(c1ccccc1)(c1ccccc1)C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-3,3-diphenylbutanoic acid?
The InChIKey is JYXSUDCUOTUQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-17(15(12-18)16(19)20,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15H,1H3,(H,19,20).
What are the key properties of 2-cyano-3,3-diphenylbutanoic acid?
2-cyano-3,3-diphenylbutanoic acid has a molecular weight of 265.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3,3-diphenylbutanoic acid is sourced from PubChem (CID 19781187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).