1-[1-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazol-2-yl]ethanol

C21H20N2O — CID 142479818

IUPAC1-[1-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazol-2-yl]ethanol
SMILESCC(O)c1nccn1CCc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C21H20N2O/c1-17(24)21-22-14-16-23(21)15-13-20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,14,16-17,24H,13,15H2,1H3
InChIKeyXMPAWNVELJQJNW-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.58
Rot. Bonds4

About 1-[1-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazol-2-yl]ethanol

1-[1-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazol-2-yl]ethanol (PubChem CID 142479818) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[1-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazol-2-yl]ethanol.

Molecular Properties

Compound Name1-[1-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazol-2-yl]ethanol
PubChem CID142479818
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name1-[1-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazol-2-yl]ethanol
SMILESCC(O)c1nccn1CCc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C21H20N2O/c1-17(24)21-22-14-16-23(21)15-13-20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,14,16-17,24H,13,15H2,1H3
InChIKeyXMPAWNVELJQJNW-UHFFFAOYSA-N
XLogP3.58
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
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 1-[1-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazol-2-yl]ethanol?
The IUPAC name of 1-[1-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazol-2-yl]ethanol (CID 142479818) is 1-[1-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazol-2-yl]ethanol.
What is the SMILES notation for 1-[1-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazol-2-yl]ethanol?
The canonical SMILES for 1-[1-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazol-2-yl]ethanol is CC(O)c1nccn1CCc1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 1-[1-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazol-2-yl]ethanol?
The InChIKey is XMPAWNVELJQJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c1-17(24)21-22-14-16-23(21)15-13-20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,14,16-17,24H,13,15H2,1H3.
What are the key properties of 1-[1-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazol-2-yl]ethanol?
1-[1-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazol-2-yl]ethanol has a molecular weight of 316.40 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[4-(2-phenylethynyl)phenyl]ethyl]imidazol-2-yl]ethanol is sourced from PubChem (CID 142479818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).