4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole

C16H19NO2 — CID 10858130

IUPAC4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole
SMILESCC(OCC#Cc1ccccc1)C1=NC(C)(C)CO1
InChIInChI=1S/C16H19NO2/c1-13(15-17-16(2,3)12-19-15)18-11-7-10-14-8-5-4-6-9-14/h4-6,8-9,13H,11-12H2,1-3H3
InChIKeyHHDOXNPZGQALGE-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.65
Rot. Bonds3

About 4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole

4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole (PubChem CID 10858130) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole
PubChem CID10858130
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole
SMILESCC(OCC#Cc1ccccc1)C1=NC(C)(C)CO1
InChIInChI=1S/C16H19NO2/c1-13(15-17-16(2,3)12-19-15)18-11-7-10-14-8-5-4-6-9-14/h4-6,8-9,13H,11-12H2,1-3H3
InChIKeyHHDOXNPZGQALGE-UHFFFAOYSA-N
XLogP2.65
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-2-[[(E)-3-phenylprop-2-enoxy]methyl]-5H-1,3-oxazole
CID 10988558
(Z,1S)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-phenylbut-2-en-1-ol
CID 134931420
4,4-dimethyl-2-(3-phenylprop-2-ynoxymethyl)-5H-1,3-oxazole
CID 10966739
2,4-Diethyl-4-methyl-5-methylidene-1,3-oxazole;toluene
CID 143504528
4,4-dimethyl-2-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-5H-1,3-oxazole
CID 10999239
4,4-dimethyl-2-[1-[(E)-3-phenylprop-2-enoxy]ethyl]-5H-1,3-oxazole
CID 11747319
(3R,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol
CID 11780164
(3S,4S)-4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-phenylpent-1-yn-3-ol
CID 11832075
5-Methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole
CID 12590489
4,4-dimethyl-2-(2-phenylethynyl)-5H-1,3-oxazole
CID 101501016
4,4-dimethyl-2-[2-(4-methylphenyl)ethynyl]-5H-1,3-oxazole
CID 101501017

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole (CID 10858130) is 4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole is CC(OCC#Cc1ccccc1)C1=NC(C)(C)CO1.
What is the InChIKey of 4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole?
The InChIKey is HHDOXNPZGQALGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-13(15-17-16(2,3)12-19-15)18-11-7-10-14-8-5-4-6-9-14/h4-6,8-9,13H,11-12H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole?
4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole has a molecular weight of 257.33 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole is sourced from PubChem (CID 10858130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).