2-[5,5-diphenylpent-4-en-2-ynyl(2-hydroxyethyl)amino]ethanol

C21H23NO2 — CID 40562356

IUPAC2-[5,5-diphenylpent-4-en-2-ynyl(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CC#CC=C(c1ccccc1)c1ccccc1)CCO
InChIInChI=1S/C21H23NO2/c23-17-15-22(16-18-24)14-8-7-13-21(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-13,23-24H,14-18H2
InChIKeyYSCALHZQKHCUCL-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.41
Rot. Bonds7

About 2-[5,5-diphenylpent-4-en-2-ynyl(2-hydroxyethyl)amino]ethanol

2-[5,5-diphenylpent-4-en-2-ynyl(2-hydroxyethyl)amino]ethanol (PubChem CID 40562356) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[5,5-diphenylpent-4-en-2-ynyl(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[5,5-diphenylpent-4-en-2-ynyl(2-hydroxyethyl)amino]ethanol
PubChem CID40562356
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name2-[5,5-diphenylpent-4-en-2-ynyl(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CC#CC=C(c1ccccc1)c1ccccc1)CCO
InChIInChI=1S/C21H23NO2/c23-17-15-22(16-18-24)14-8-7-13-21(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-13,23-24H,14-18H2
InChIKeyYSCALHZQKHCUCL-UHFFFAOYSA-N
XLogP2.41
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5,5-diphenylpent-4-en-2-ynyl(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[5,5-diphenylpent-4-en-2-ynyl(2-hydroxyethyl)amino]ethanol (CID 40562356) is 2-[5,5-diphenylpent-4-en-2-ynyl(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[5,5-diphenylpent-4-en-2-ynyl(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[5,5-diphenylpent-4-en-2-ynyl(2-hydroxyethyl)amino]ethanol is OCCN(CC#CC=C(c1ccccc1)c1ccccc1)CCO.
What is the InChIKey of 2-[5,5-diphenylpent-4-en-2-ynyl(2-hydroxyethyl)amino]ethanol?
The InChIKey is YSCALHZQKHCUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c23-17-15-22(16-18-24)14-8-7-13-21(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-13,23-24H,14-18H2.
What are the key properties of 2-[5,5-diphenylpent-4-en-2-ynyl(2-hydroxyethyl)amino]ethanol?
2-[5,5-diphenylpent-4-en-2-ynyl(2-hydroxyethyl)amino]ethanol has a molecular weight of 321.42 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-diphenylpent-4-en-2-ynyl(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 40562356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).