1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol

C19H19N3O3 — CID 142479805

IUPAC1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol
SMILESCC(O)c1ccc(C#Cc2cc(Cn3ccnc3[C@H](C)O)no2)cc1
InChIInChI=1S/C19H19N3O3/c1-13(23)16-6-3-15(4-7-16)5-8-18-11-17(21-25-18)12-22-10-9-20-19(22)14(2)24/h3-4,6-7,9-11,13-14,23-24H,12H2,1-2H3/t13?,14-/m0/s1
InChIKeyJEPAOYHINQMYGY-KZUDCZAMSA-N
MW337.38 g/mol
LogP2.43
Rot. Bonds4

About 1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol

1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol (PubChem CID 142479805) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol
PubChem CID142479805
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol
SMILESCC(O)c1ccc(C#Cc2cc(Cn3ccnc3[C@H](C)O)no2)cc1
InChIInChI=1S/C19H19N3O3/c1-13(23)16-6-3-15(4-7-16)5-8-18-11-17(21-25-18)12-22-10-9-20-19(22)14(2)24/h3-4,6-7,9-11,13-14,23-24H,12H2,1-2H3/t13?,14-/m0/s1
InChIKeyJEPAOYHINQMYGY-KZUDCZAMSA-N
XLogP2.43
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
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 1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol?
The IUPAC name of 1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol (CID 142479805) is 1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol.
What is the SMILES notation for 1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol?
The canonical SMILES for 1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol is CC(O)c1ccc(C#Cc2cc(Cn3ccnc3[C@H](C)O)no2)cc1.
What is the InChIKey of 1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol?
The InChIKey is JEPAOYHINQMYGY-KZUDCZAMSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-13(23)16-6-3-15(4-7-16)5-8-18-11-17(21-25-18)12-22-10-9-20-19(22)14(2)24/h3-4,6-7,9-11,13-14,23-24H,12H2,1-2H3/t13?,14-/m0/s1.
What are the key properties of 1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol?
1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol has a molecular weight of 337.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol is sourced from PubChem (CID 142479805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).