5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid

C16H15NO3 — CID 82141341

IUPAC5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid
SMILESCc1ccc(C)c(CC(C#N)c2ccc(C(=O)O)o2)c1
InChIInChI=1S/C16H15NO3/c1-10-3-4-11(2)12(7-10)8-13(9-17)14-5-6-15(20-14)16(18)19/h3-7,13H,8H2,1-2H3,(H,18,19)
InChIKeyAPIVBGGHQSFHON-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.44
Rot. Bonds4

About 5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid

5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid (PubChem CID 82141341) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid
PubChem CID82141341
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid
SMILESCc1ccc(C)c(CC(C#N)c2ccc(C(=O)O)o2)c1
InChIInChI=1S/C16H15NO3/c1-10-3-4-11(2)12(7-10)8-13(9-17)14-5-6-15(20-14)16(18)19/h3-7,13H,8H2,1-2H3,(H,18,19)
InChIKeyAPIVBGGHQSFHON-UHFFFAOYSA-N
XLogP3.44
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid
CID 82140128
3-(2,5-dimethylphenyl)-2-phenylpropanenitrile
CID 82141321
5-[2-(1,3-benzodioxol-5-yl)-1-cyanoethyl]furan-2-carboxylic acid
CID 82140698
5-[1-cyano-2-(3-methoxyphenyl)ethyl]furan-2-carboxylic acid
CID 82141134
3-(2,5-dimethylphenyl)-2-(4-fluorophenyl)propanenitrile
CID 82141326
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
5-[1-(2,4-dimethylphenyl)ethyl]furan-2-carboxylic acid
CID 21387641
2-(2,4-dichlorophenyl)-3-(2,5-dimethylphenyl)propanenitrile
CID 82141328
3-(2,5-dimethylphenyl)-2-naphthalen-1-ylpropanenitrile
CID 82141330
2-bromo-1-(2,5-dimethylphenyl)-4-methylpentan-3-one
CID 62394273
3-(2,5-dimethylphenyl)-2-(4-methylphenyl)propanoic acid
CID 79435899
4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile
CID 82075422

Frequently Asked Questions

What is the IUPAC name of 5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid (CID 82141341) is 5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid is Cc1ccc(C)c(CC(C#N)c2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid?
The InChIKey is APIVBGGHQSFHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-10-3-4-11(2)12(7-10)8-13(9-17)14-5-6-15(20-14)16(18)19/h3-7,13H,8H2,1-2H3,(H,18,19).
What are the key properties of 5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid?
5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-cyano-2-(2,5-dimethylphenyl)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 82141341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).