2-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]-2-fluorophenoxy]ethanol

C19H18FN3O3 — CID 142479237

IUPAC2-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]-2-fluorophenoxy]ethanol
SMILESCCc1nccn1Cc1cc(C#Cc2ccc(OCCO)c(F)c2)on1
InChIInChI=1S/C19H18FN3O3/c1-2-19-21-7-8-23(19)13-15-12-16(26-22-15)5-3-14-4-6-18(17(20)11-14)25-10-9-24/h4,6-8,11-12,24H,2,9-10,13H2,1H3
InChIKeyRCAPJHXKQCHVKX-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.39
Rot. Bonds6

About 2-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]-2-fluorophenoxy]ethanol

2-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]-2-fluorophenoxy]ethanol (PubChem CID 142479237) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is 2-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]-2-fluorophenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]-2-fluorophenoxy]ethanol
PubChem CID142479237
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name2-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]-2-fluorophenoxy]ethanol
SMILESCCc1nccn1Cc1cc(C#Cc2ccc(OCCO)c(F)c2)on1
InChIInChI=1S/C19H18FN3O3/c1-2-19-21-7-8-23(19)13-15-12-16(26-22-15)5-3-14-4-6-18(17(20)11-14)25-10-9-24/h4,6-8,11-12,24H,2,9-10,13H2,1H3
InChIKeyRCAPJHXKQCHVKX-UHFFFAOYSA-N
XLogP2.39
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]-2-fluorophenoxy]ethanol?
The IUPAC name of 2-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]-2-fluorophenoxy]ethanol (CID 142479237) is 2-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]-2-fluorophenoxy]ethanol.
What is the SMILES notation for 2-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]-2-fluorophenoxy]ethanol?
The canonical SMILES for 2-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]-2-fluorophenoxy]ethanol is CCc1nccn1Cc1cc(C#Cc2ccc(OCCO)c(F)c2)on1.
What is the InChIKey of 2-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]-2-fluorophenoxy]ethanol?
The InChIKey is RCAPJHXKQCHVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3/c1-2-19-21-7-8-23(19)13-15-12-16(26-22-15)5-3-14-4-6-18(17(20)11-14)25-10-9-24/h4,6-8,11-12,24H,2,9-10,13H2,1H3.
What are the key properties of 2-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]-2-fluorophenoxy]ethanol?
2-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]-2-fluorophenoxy]ethanol has a molecular weight of 355.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]-2-fluorophenoxy]ethanol is sourced from PubChem (CID 142479237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).