5-(2-cyano-2-phenylpropyl)furan-2-carboxylic acid

C15H13NO3 — CID 82140539

IUPAC5-(2-cyano-2-phenylpropyl)furan-2-carboxylic acid
SMILESCC(C#N)(Cc1ccc(C(=O)O)o1)c1ccccc1
InChIInChI=1S/C15H13NO3/c1-15(10-16,11-5-3-2-4-6-11)9-12-7-8-13(19-12)14(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyFJGUNXSEMOPNLI-UHFFFAOYSA-N
MW255.27 g/mol
LogP3.00
Rot. Bonds4

About 5-(2-cyano-2-phenylpropyl)furan-2-carboxylic acid

5-(2-cyano-2-phenylpropyl)furan-2-carboxylic acid (PubChem CID 82140539) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 5-(2-cyano-2-phenylpropyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-cyano-2-phenylpropyl)furan-2-carboxylic acid
PubChem CID82140539
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name5-(2-cyano-2-phenylpropyl)furan-2-carboxylic acid
SMILESCC(C#N)(Cc1ccc(C(=O)O)o1)c1ccccc1
InChIInChI=1S/C15H13NO3/c1-15(10-16,11-5-3-2-4-6-11)9-12-7-8-13(19-12)14(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyFJGUNXSEMOPNLI-UHFFFAOYSA-N
XLogP3.00
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid
CID 63317709
5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid
CID 79994106
3-(3,4-dichlorophenyl)-2-methyl-2-phenylpropanenitrile
CID 82140043
4-(2-cyano-2-methylpropyl)benzoic acid
CID 82111028
5-[(2-ethylphenyl)methyl]furan-2-carboxylic acid
CID 21387582
3-(3-fluorophenyl)-2-methyl-2-phenylpropanenitrile
CID 82140436
2-(3-chlorophenyl)-2-methyl-3-phenylpropanenitrile
CID 117048203
5-(ethoxymethyl)furan-2-carboxylic acid
CID 4682007
5-(4-phenylbutyl)furan-2-carboxylic acid
CID 86713049
2-methyl-2-phenyl-3-(2,4,6-trimethylphenyl)propanenitrile
CID 82141424
5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid
CID 63538044
5-(fluoromethyl)furan-2-carboxylic acid
CID 18507676

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyano-2-phenylpropyl)furan-2-carboxylic acid?
The IUPAC name of 5-(2-cyano-2-phenylpropyl)furan-2-carboxylic acid (CID 82140539) is 5-(2-cyano-2-phenylpropyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(2-cyano-2-phenylpropyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(2-cyano-2-phenylpropyl)furan-2-carboxylic acid is CC(C#N)(Cc1ccc(C(=O)O)o1)c1ccccc1.
What is the InChIKey of 5-(2-cyano-2-phenylpropyl)furan-2-carboxylic acid?
The InChIKey is FJGUNXSEMOPNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-15(10-16,11-5-3-2-4-6-11)9-12-7-8-13(19-12)14(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 5-(2-cyano-2-phenylpropyl)furan-2-carboxylic acid?
5-(2-cyano-2-phenylpropyl)furan-2-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyano-2-phenylpropyl)furan-2-carboxylic acid is sourced from PubChem (CID 82140539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).