4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid

C17H15NO3 — CID 82139690

IUPAC4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid
SMILESCOc1ccccc1C(C#N)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15NO3/c1-21-16-5-3-2-4-15(16)14(11-18)10-12-6-8-13(9-7-12)17(19)20/h2-9,14H,10H2,1H3,(H,19,20)
InChIKeyCIHTWZMWGLVLNW-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.24
Rot. Bonds5

About 4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid

4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid (PubChem CID 82139690) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid
PubChem CID82139690
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid
SMILESCOc1ccccc1C(C#N)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15NO3/c1-21-16-5-3-2-4-15(16)14(11-18)10-12-6-8-13(9-7-12)17(19)20/h2-9,14H,10H2,1H3,(H,19,20)
InChIKeyCIHTWZMWGLVLNW-UHFFFAOYSA-N
XLogP3.24
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid
CID 82139680
4-(2-cyano-2-phenylethyl)benzoic acid
CID 82139669
2-(2-methoxyphenyl)-3-pyridin-4-ylpropanenitrile
CID 82084081
3-cyano-3-(2-methoxyphenyl)-N-methylpropanamide
CID 82127316
2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile
CID 5087729
4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid
CID 82139689
ethyl 3-cyano-3-(2-methoxyphenyl)propanoate
CID 112508157
4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid
CID 82141126
3-amino-2-(2-methoxyphenyl)propanenitrile
CID 82503443
tert-butyl 4-cyano-4-(2-methoxyphenyl)butanoate
CID 142451263
3-[3-(dimethylamino)phenyl]-2-(2-methoxyphenyl)propanenitrile
CID 82141211
3-(3-ethyl-4-methoxyphenyl)-2-(2-methylphenyl)propanenitrile
CID 82141674

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid?
The IUPAC name of 4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid (CID 82139690) is 4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid is COc1ccccc1C(C#N)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid?
The InChIKey is CIHTWZMWGLVLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-21-16-5-3-2-4-15(16)14(11-18)10-12-6-8-13(9-7-12)17(19)20/h2-9,14H,10H2,1H3,(H,19,20).
What are the key properties of 4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid?
4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 82139690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).