4,4-dimethyl-2-(3-phenylprop-2-ynoxymethyl)-5H-1,3-oxazole

C15H17NO2 — CID 10966739

IUPAC4,4-dimethyl-2-(3-phenylprop-2-ynoxymethyl)-5H-1,3-oxazole
SMILESCC1(C)COC(COCC#Cc2ccccc2)=N1
InChIInChI=1S/C15H17NO2/c1-15(2)12-18-14(16-15)11-17-10-6-9-13-7-4-3-5-8-13/h3-5,7-8H,10-12H2,1-2H3
InChIKeyQNUFGIOKZMCCCZ-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.26
Rot. Bonds3

About 4,4-dimethyl-2-(3-phenylprop-2-ynoxymethyl)-5H-1,3-oxazole

4,4-dimethyl-2-(3-phenylprop-2-ynoxymethyl)-5H-1,3-oxazole (PubChem CID 10966739) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4,4-dimethyl-2-(3-phenylprop-2-ynoxymethyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-(3-phenylprop-2-ynoxymethyl)-5H-1,3-oxazole
PubChem CID10966739
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name4,4-dimethyl-2-(3-phenylprop-2-ynoxymethyl)-5H-1,3-oxazole
SMILESCC1(C)COC(COCC#Cc2ccccc2)=N1
InChIInChI=1S/C15H17NO2/c1-15(2)12-18-14(16-15)11-17-10-6-9-13-7-4-3-5-8-13/h3-5,7-8H,10-12H2,1-2H3
InChIKeyQNUFGIOKZMCCCZ-UHFFFAOYSA-N
XLogP2.26
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Oxazole, 4,5-dihydro-4,4-dimethyl-2-(1-methoxy-2-phenylethenyl)-
CID 6445996
4,4-Dimethyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 293675
4,4-dimethyl-2-[[(E)-3-phenylprop-2-enoxy]methyl]-5H-1,3-oxazole
CID 10988558
4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole
CID 10858130
2-(2-Phenyl-1-methoxyethenyl)-4,4-dimethyl-2-oxazoline
CID 3041212
2-Methyl-4,5-dihydro-1,3-oxazole;toluene
CID 54530071
1-[(3Z)-hexa-1,3,5-trien-2-yl]-4-methylbenzene;2,4,4-trimethyl-5H-1,3-oxazole
CID 141812083
2-Methyl-4,5-dihydro-1,3-oxazole;styrene
CID 174703455
(4S)-4-tert-butyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole
CID 10977211
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
5-Methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole
CID 12590489

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(3-phenylprop-2-ynoxymethyl)-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-(3-phenylprop-2-ynoxymethyl)-5H-1,3-oxazole (CID 10966739) is 4,4-dimethyl-2-(3-phenylprop-2-ynoxymethyl)-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-(3-phenylprop-2-ynoxymethyl)-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-(3-phenylprop-2-ynoxymethyl)-5H-1,3-oxazole is CC1(C)COC(COCC#Cc2ccccc2)=N1.
What is the InChIKey of 4,4-dimethyl-2-(3-phenylprop-2-ynoxymethyl)-5H-1,3-oxazole?
The InChIKey is QNUFGIOKZMCCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-15(2)12-18-14(16-15)11-17-10-6-9-13-7-4-3-5-8-13/h3-5,7-8H,10-12H2,1-2H3.
What are the key properties of 4,4-dimethyl-2-(3-phenylprop-2-ynoxymethyl)-5H-1,3-oxazole?
4,4-dimethyl-2-(3-phenylprop-2-ynoxymethyl)-5H-1,3-oxazole has a molecular weight of 243.31 g/mol, XLogP of 2.26, 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-(3-phenylprop-2-ynoxymethyl)-5H-1,3-oxazole is sourced from PubChem (CID 10966739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).