1-[1-[3-[4-(2-phenylethynyl)phenyl]propyl]imidazol-2-yl]ethanol

C22H22N2O — CID 142479310

IUPAC1-[1-[3-[4-(2-phenylethynyl)phenyl]propyl]imidazol-2-yl]ethanol
SMILESCC(O)c1nccn1CCCc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C22H22N2O/c1-18(25)22-23-15-17-24(22)16-5-8-20-10-13-21(14-11-20)12-9-19-6-3-2-4-7-19/h2-4,6-7,10-11,13-15,17-18,25H,5,8,16H2,1H3
InChIKeyIIUAONJNKIFKNQ-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.97
Rot. Bonds5

About 1-[1-[3-[4-(2-phenylethynyl)phenyl]propyl]imidazol-2-yl]ethanol

1-[1-[3-[4-(2-phenylethynyl)phenyl]propyl]imidazol-2-yl]ethanol (PubChem CID 142479310) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[1-[3-[4-(2-phenylethynyl)phenyl]propyl]imidazol-2-yl]ethanol.

Molecular Properties

Compound Name1-[1-[3-[4-(2-phenylethynyl)phenyl]propyl]imidazol-2-yl]ethanol
PubChem CID142479310
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name1-[1-[3-[4-(2-phenylethynyl)phenyl]propyl]imidazol-2-yl]ethanol
SMILESCC(O)c1nccn1CCCc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C22H22N2O/c1-18(25)22-23-15-17-24(22)16-5-8-20-10-13-21(14-11-20)12-9-19-6-3-2-4-7-19/h2-4,6-7,10-11,13-15,17-18,25H,5,8,16H2,1H3
InChIKeyIIUAONJNKIFKNQ-UHFFFAOYSA-N
XLogP3.97
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.97
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-[3-[4-(2-phenylethynyl)phenyl]propyl]imidazol-2-yl]ethanol?
The IUPAC name of 1-[1-[3-[4-(2-phenylethynyl)phenyl]propyl]imidazol-2-yl]ethanol (CID 142479310) is 1-[1-[3-[4-(2-phenylethynyl)phenyl]propyl]imidazol-2-yl]ethanol.
What is the SMILES notation for 1-[1-[3-[4-(2-phenylethynyl)phenyl]propyl]imidazol-2-yl]ethanol?
The canonical SMILES for 1-[1-[3-[4-(2-phenylethynyl)phenyl]propyl]imidazol-2-yl]ethanol is CC(O)c1nccn1CCCc1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 1-[1-[3-[4-(2-phenylethynyl)phenyl]propyl]imidazol-2-yl]ethanol?
The InChIKey is IIUAONJNKIFKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O/c1-18(25)22-23-15-17-24(22)16-5-8-20-10-13-21(14-11-20)12-9-19-6-3-2-4-7-19/h2-4,6-7,10-11,13-15,17-18,25H,5,8,16H2,1H3.
What are the key properties of 1-[1-[3-[4-(2-phenylethynyl)phenyl]propyl]imidazol-2-yl]ethanol?
1-[1-[3-[4-(2-phenylethynyl)phenyl]propyl]imidazol-2-yl]ethanol has a molecular weight of 330.43 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-(2-phenylethynyl)phenyl]propyl]imidazol-2-yl]ethanol is sourced from PubChem (CID 142479310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).