ethane;4-[4-(4-ethyl-2-fluorophenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol

C24H27FN2O2 — CID 170792670

IUPACethane;4-[4-(4-ethyl-2-fluorophenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol
SMILESCC.CCc1ccc(-c2ccc(C#CC(CO)n3ccnc3CO)cc2)c(F)c1
InChIInChI=1S/C22H21FN2O2.C2H6/c1-2-16-6-10-20(21(23)13-16)18-7-3-17(4-8-18)5-9-19(14-26)25-12-11-24-22(25)15-27;1-2/h3-4,6-8,10-13,19,26-27H,2,14-15H2,1H3;1-2H3
InChIKeyGAWKGUCEWHGYJE-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.36
Rot. Bonds5

About ethane;4-[4-(4-ethyl-2-fluorophenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol

ethane;4-[4-(4-ethyl-2-fluorophenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol (PubChem CID 170792670) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is ethane;4-[4-(4-ethyl-2-fluorophenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol.

Molecular Properties

Compound Nameethane;4-[4-(4-ethyl-2-fluorophenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol
PubChem CID170792670
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Nameethane;4-[4-(4-ethyl-2-fluorophenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol
SMILESCC.CCc1ccc(-c2ccc(C#CC(CO)n3ccnc3CO)cc2)c(F)c1
InChIInChI=1S/C22H21FN2O2.C2H6/c1-2-16-6-10-20(21(23)13-16)18-7-3-17(4-8-18)5-9-19(14-26)25-12-11-24-22(25)15-27;1-2/h3-4,6-8,10-13,19,26-27H,2,14-15H2,1H3;1-2H3
InChIKeyGAWKGUCEWHGYJE-UHFFFAOYSA-N
XLogP4.36
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethane;4-[4-(4-ethyl-2-fluorophenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol?
The IUPAC name of ethane;4-[4-(4-ethyl-2-fluorophenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol (CID 170792670) is ethane;4-[4-(4-ethyl-2-fluorophenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol.
What is the SMILES notation for ethane;4-[4-(4-ethyl-2-fluorophenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol?
The canonical SMILES for ethane;4-[4-(4-ethyl-2-fluorophenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol is CC.CCc1ccc(-c2ccc(C#CC(CO)n3ccnc3CO)cc2)c(F)c1.
What is the InChIKey of ethane;4-[4-(4-ethyl-2-fluorophenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol?
The InChIKey is GAWKGUCEWHGYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2.C2H6/c1-2-16-6-10-20(21(23)13-16)18-7-3-17(4-8-18)5-9-19(14-26)25-12-11-24-22(25)15-27;1-2/h3-4,6-8,10-13,19,26-27H,2,14-15H2,1H3;1-2H3.
What are the key properties of ethane;4-[4-(4-ethyl-2-fluorophenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol?
ethane;4-[4-(4-ethyl-2-fluorophenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol has a molecular weight of 394.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-(4-ethyl-2-fluorophenyl)phenyl]-2-[2-(hydroxymethyl)imidazol-1-yl]but-3-yn-1-ol is sourced from PubChem (CID 170792670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).