4-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylbut-2-enenitrile

C17H15NO2 — CID 4866797

IUPAC4-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylbut-2-enenitrile
SMILESN#CC(=C(CO)c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C17H15NO2/c18-11-15(17(20)14-9-5-2-6-10-14)16(12-19)13-7-3-1-4-8-13/h1-10,17,19-20H,12H2
InChIKeyJTZUHLPPTGWDQA-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.69
Rot. Bonds4

About 4-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylbut-2-enenitrile

4-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylbut-2-enenitrile (PubChem CID 4866797) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylbut-2-enenitrile.

Molecular Properties

Compound Name4-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylbut-2-enenitrile
PubChem CID4866797
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name4-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylbut-2-enenitrile
SMILESN#CC(=C(CO)c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C17H15NO2/c18-11-15(17(20)14-9-5-2-6-10-14)16(12-19)13-7-3-1-4-8-13/h1-10,17,19-20H,12H2
InChIKeyJTZUHLPPTGWDQA-UHFFFAOYSA-N
XLogP2.69
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylbut-2-enenitrile?
The IUPAC name of 4-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylbut-2-enenitrile (CID 4866797) is 4-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylbut-2-enenitrile.
What is the SMILES notation for 4-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylbut-2-enenitrile?
The canonical SMILES for 4-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylbut-2-enenitrile is N#CC(=C(CO)c1ccccc1)C(O)c1ccccc1.
What is the InChIKey of 4-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylbut-2-enenitrile?
The InChIKey is JTZUHLPPTGWDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c18-11-15(17(20)14-9-5-2-6-10-14)16(12-19)13-7-3-1-4-8-13/h1-10,17,19-20H,12H2.
What are the key properties of 4-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylbut-2-enenitrile?
4-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylbut-2-enenitrile has a molecular weight of 265.31 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylbut-2-enenitrile is sourced from PubChem (CID 4866797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).