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

C17H15NO2 — CID 82139680

IUPAC4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid
SMILESCc1ccccc1C(C#N)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15NO2/c1-12-4-2-3-5-16(12)15(11-18)10-13-6-8-14(9-7-13)17(19)20/h2-9,15H,10H2,1H3,(H,19,20)
InChIKeyBDGCGEZMWIENIQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.54
Rot. Bonds4

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

4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid (PubChem CID 82139680) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid
PubChem CID82139680
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid
SMILESCc1ccccc1C(C#N)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15NO2/c1-12-4-2-3-5-16(12)15(11-18)10-13-6-8-14(9-7-13)17(19)20/h2-9,15H,10H2,1H3,(H,19,20)
InChIKeyBDGCGEZMWIENIQ-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid
CID 82139690
4-(2-cyano-2-phenylethyl)benzoic acid
CID 82139669
4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid
CID 82139689
4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid
CID 82139671
3-(3-ethyl-4-methoxyphenyl)-2-(2-methylphenyl)propanenitrile
CID 82141674
4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
CID 82139681
2-(2-chlorophenyl)-3-(4-methylphenyl)propanenitrile
CID 82088876
2-(2-methylphenyl)-4-morpholin-4-yl-4-oxobutanenitrile
CID 82132494
3-(4-tert-butylphenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140123
4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid
CID 82141126
4-[1-cyano-2-(3-cyanophenyl)ethyl]benzoic acid
CID 82140925
2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 131857532

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid?
The IUPAC name of 4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid (CID 82139680) is 4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid is Cc1ccccc1C(C#N)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid?
The InChIKey is BDGCGEZMWIENIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-12-4-2-3-5-16(12)15(11-18)10-13-6-8-14(9-7-13)17(19)20/h2-9,15H,10H2,1H3,(H,19,20).
What are the key properties of 4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid?
4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-2-(2-methylphenyl)ethyl]benzoic acid is sourced from PubChem (CID 82139680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).