3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol

C20H21N3O3 — CID 142479675

IUPAC3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol
SMILESCC(O)c1nccn1Cc1cc(C#Cc2cccc(CCCO)c2)on1
InChIInChI=1S/C20H21N3O3/c1-15(25)20-21-9-10-23(20)14-18-13-19(26-22-18)8-7-17-5-2-4-16(12-17)6-3-11-24/h2,4-5,9-10,12-13,15,24-25H,3,6,11,14H2,1H3
InChIKeyKJLRWTCHNOGDGY-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.30
Rot. Bonds6

About 3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol

3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol (PubChem CID 142479675) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol
PubChem CID142479675
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol
SMILESCC(O)c1nccn1Cc1cc(C#Cc2cccc(CCCO)c2)on1
InChIInChI=1S/C20H21N3O3/c1-15(25)20-21-9-10-23(20)14-18-13-19(26-22-18)8-7-17-5-2-4-16(12-17)6-3-11-24/h2,4-5,9-10,12-13,15,24-25H,3,6,11,14H2,1H3
InChIKeyKJLRWTCHNOGDGY-UHFFFAOYSA-N
XLogP2.30
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.30
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 3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol?
The IUPAC name of 3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol (CID 142479675) is 3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol.
What is the SMILES notation for 3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol?
The canonical SMILES for 3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol is CC(O)c1nccn1Cc1cc(C#Cc2cccc(CCCO)c2)on1.
What is the InChIKey of 3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol?
The InChIKey is KJLRWTCHNOGDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-15(25)20-21-9-10-23(20)14-18-13-19(26-22-18)8-7-17-5-2-4-16(12-17)6-3-11-24/h2,4-5,9-10,12-13,15,24-25H,3,6,11,14H2,1H3.
What are the key properties of 3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol?
3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol has a molecular weight of 351.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol is sourced from PubChem (CID 142479675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).