2-(2-cyano-2-hydroxy-1,2-diphenylethyl)hex-3-ynoic acid

C21H19NO3 — CID 88734970

IUPAC2-(2-cyano-2-hydroxy-1,2-diphenylethyl)hex-3-ynoic acid
SMILESCCC#CC(C(=O)O)C(c1ccccc1)C(O)(C#N)c1ccccc1
InChIInChI=1S/C21H19NO3/c1-2-3-14-18(20(23)24)19(16-10-6-4-7-11-16)21(25,15-22)17-12-8-5-9-13-17/h4-13,18-19,25H,2H2,1H3,(H,23,24)
InChIKeyYKJBPOOHBNYVKK-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.30
Rot. Bonds5

About 2-(2-cyano-2-hydroxy-1,2-diphenylethyl)hex-3-ynoic acid

2-(2-cyano-2-hydroxy-1,2-diphenylethyl)hex-3-ynoic acid (PubChem CID 88734970) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-(2-cyano-2-hydroxy-1,2-diphenylethyl)hex-3-ynoic acid.

Molecular Properties

Compound Name2-(2-cyano-2-hydroxy-1,2-diphenylethyl)hex-3-ynoic acid
PubChem CID88734970
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name2-(2-cyano-2-hydroxy-1,2-diphenylethyl)hex-3-ynoic acid
SMILESCCC#CC(C(=O)O)C(c1ccccc1)C(O)(C#N)c1ccccc1
InChIInChI=1S/C21H19NO3/c1-2-3-14-18(20(23)24)19(16-10-6-4-7-11-16)21(25,15-22)17-12-8-5-9-13-17/h4-13,18-19,25H,2H2,1H3,(H,23,24)
InChIKeyYKJBPOOHBNYVKK-UHFFFAOYSA-N
XLogP3.30
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1-diphenylhex-3-yn-2-ol
CID 172793556
2-cyano-3,3-diphenylpropanoic acid
CID 15246893
1,1-diphenylpent-2-yn-1-ol
CID 155311786
2-cyano-3-phenylbutanedioic acid
CID 24998756
tert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate
CID 101165093
4-cyano-4-phenylheptanoic acid
CID 13260830
2-cyano-3,3-diethyl-2-phenylbutanedioic acid
CID 54145473
2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile
CID 15649907
ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
CID 11139141
2-[dihydroxy(phenyl)methyl]propanedioic acid
CID 67817052
2-hydroxy-5-oxo-2-phenylhexanenitrile
CID 162400071
2-acetyl-2-phenylpentanenitrile
CID 66432570

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-2-hydroxy-1,2-diphenylethyl)hex-3-ynoic acid?
The IUPAC name of 2-(2-cyano-2-hydroxy-1,2-diphenylethyl)hex-3-ynoic acid (CID 88734970) is 2-(2-cyano-2-hydroxy-1,2-diphenylethyl)hex-3-ynoic acid.
What is the SMILES notation for 2-(2-cyano-2-hydroxy-1,2-diphenylethyl)hex-3-ynoic acid?
The canonical SMILES for 2-(2-cyano-2-hydroxy-1,2-diphenylethyl)hex-3-ynoic acid is CCC#CC(C(=O)O)C(c1ccccc1)C(O)(C#N)c1ccccc1.
What is the InChIKey of 2-(2-cyano-2-hydroxy-1,2-diphenylethyl)hex-3-ynoic acid?
The InChIKey is YKJBPOOHBNYVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-2-3-14-18(20(23)24)19(16-10-6-4-7-11-16)21(25,15-22)17-12-8-5-9-13-17/h4-13,18-19,25H,2H2,1H3,(H,23,24).
What are the key properties of 2-(2-cyano-2-hydroxy-1,2-diphenylethyl)hex-3-ynoic acid?
2-(2-cyano-2-hydroxy-1,2-diphenylethyl)hex-3-ynoic acid has a molecular weight of 333.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-2-hydroxy-1,2-diphenylethyl)hex-3-ynoic acid is sourced from PubChem (CID 88734970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).