2-(2-cyano-3-methyl-4-phenylphenyl)propanoic acid

C17H15NO2 — CID 174993180

IUPAC2-(2-cyano-3-methyl-4-phenylphenyl)propanoic acid
SMILESCc1c(-c2ccccc2)ccc(C(C)C(=O)O)c1C#N
InChIInChI=1S/C17H15NO2/c1-11-14(13-6-4-3-5-7-13)8-9-15(16(11)10-18)12(2)17(19)20/h3-9,12H,1-2H3,(H,19,20)
InChIKeyJXBIIUAKSJNDCY-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.72
Rot. Bonds3

About 2-(2-cyano-3-methyl-4-phenylphenyl)propanoic acid

2-(2-cyano-3-methyl-4-phenylphenyl)propanoic acid (PubChem CID 174993180) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(2-cyano-3-methyl-4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-cyano-3-methyl-4-phenylphenyl)propanoic acid
PubChem CID174993180
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name2-(2-cyano-3-methyl-4-phenylphenyl)propanoic acid
SMILESCc1c(-c2ccccc2)ccc(C(C)C(=O)O)c1C#N
InChIInChI=1S/C17H15NO2/c1-11-14(13-6-4-3-5-7-13)8-9-15(16(11)10-18)12(2)17(19)20/h3-9,12H,1-2H3,(H,19,20)
InChIKeyJXBIIUAKSJNDCY-UHFFFAOYSA-N
XLogP3.72
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-3-methyl-4-phenylphenyl)propanoic acid?
The IUPAC name of 2-(2-cyano-3-methyl-4-phenylphenyl)propanoic acid (CID 174993180) is 2-(2-cyano-3-methyl-4-phenylphenyl)propanoic acid.
What is the SMILES notation for 2-(2-cyano-3-methyl-4-phenylphenyl)propanoic acid?
The canonical SMILES for 2-(2-cyano-3-methyl-4-phenylphenyl)propanoic acid is Cc1c(-c2ccccc2)ccc(C(C)C(=O)O)c1C#N.
What is the InChIKey of 2-(2-cyano-3-methyl-4-phenylphenyl)propanoic acid?
The InChIKey is JXBIIUAKSJNDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-11-14(13-6-4-3-5-7-13)8-9-15(16(11)10-18)12(2)17(19)20/h3-9,12H,1-2H3,(H,19,20).
What are the key properties of 2-(2-cyano-3-methyl-4-phenylphenyl)propanoic acid?
2-(2-cyano-3-methyl-4-phenylphenyl)propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-3-methyl-4-phenylphenyl)propanoic acid is sourced from PubChem (CID 174993180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).