3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid

C19H19NO2 — CID 82141009

IUPAC3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(C(Cc2ccc(C#N)cc2)C(=O)O)cc1
InChIInChI=1S/C19H19NO2/c1-13(2)16-7-9-17(10-8-16)18(19(21)22)11-14-3-5-15(12-20)6-4-14/h3-10,13,18H,11H2,1-2H3,(H,21,22)
InChIKeyHPAWVTDBNKCKJI-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.09
Rot. Bonds5

About 3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid

3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid (PubChem CID 82141009) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid
PubChem CID82141009
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(C(Cc2ccc(C#N)cc2)C(=O)O)cc1
InChIInChI=1S/C19H19NO2/c1-13(2)16-7-9-17(10-8-16)18(19(21)22)11-14-3-5-15(12-20)6-4-14/h3-10,13,18H,11H2,1-2H3,(H,21,22)
InChIKeyHPAWVTDBNKCKJI-UHFFFAOYSA-N
XLogP4.09
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 82141019
(2S)-3-amino-2-(4-cyanophenyl)propanoic acid
CID 57364978
4-[1-cyano-2-(4-propan-2-ylphenyl)ethyl]benzonitrile
CID 82140089
2-cyano-3-(4-cyanophenyl)propanoic acid
CID 91646199
3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 69108842
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide
CID 46591553
2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid
CID 175737295
(2S)-2-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 39241972
4-(2-hydroxypropyl)benzonitrile
CID 66671297
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
(2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid
CID 21338609

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid (CID 82141009) is 3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid is CC(C)c1ccc(C(Cc2ccc(C#N)cc2)C(=O)O)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid?
The InChIKey is HPAWVTDBNKCKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-13(2)16-7-9-17(10-8-16)18(19(21)22)11-14-3-5-15(12-20)6-4-14/h3-10,13,18H,11H2,1-2H3,(H,21,22).
What are the key properties of 3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid?
3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid has a molecular weight of 293.37 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 82141009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).