2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole

C21H23NO2 — CID 12969918

IUPAC2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCCC1(C2=NC(C)(C)CO2)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO2/c1-4-20(18-22-19(2,3)15-23-18)21(24-20,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14H,4,15H2,1-3H3
InChIKeyMFWQGDOQFRDJGX-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.32
Rot. Bonds4

About 2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole

2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 12969918) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
PubChem CID12969918
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCCC1(C2=NC(C)(C)CO2)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO2/c1-4-20(18-22-19(2,3)15-23-18)21(24-20,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14H,4,15H2,1-3H3
InChIKeyMFWQGDOQFRDJGX-UHFFFAOYSA-N
XLogP4.32
TPSA34.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4,4-Dimethyl-2-(4'-methyl-2-biphenylyl)-2-oxazoline
CID 688301
2-([1,1'-Biphenyl]-2-yl)-4,4-dimethyl-4,5-dihydrooxazole
CID 395641
4,4-dimethyl-2-[2-methyl-6-[(E)-2-phenylethenyl]phenyl]-5H-1,3-oxazole
CID 23584346
(4S,5S)-2-[(2S)-3,3-bis(4-methylphenyl)oxiran-2-yl]-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 101717471
4,4-dimethyl-2-(3,3,4,4-tetramethyl-2-phenyloxetan-2-yl)-5H-1,3-oxazole
CID 134880637
carbon monoxide;chromium;4,4-dimethyl-2-(2-phenylphenyl)-5H-1,3-oxazole
CID 134898910
(4S)-4-propan-2-yl-2-[(2R)-3,3,4,4-tetramethyl-2-phenyloxetan-2-yl]-4,5-dihydro-1,3-oxazole
CID 134927603
2-[(2S,3S)-2-deuterio-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 134998902
chloro-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-(4-methylphenyl)bismuthane
CID 88302582
2-Phenyl-3-propan-2-yloxy-2-(trifluoromethyl)-1-oxa-4-azaspiro[4.5]dec-3-ene
CID 15363395
3-Ethoxy-2-phenyl-2-(trifluoromethyl)-1-oxa-4-azaspiro[4.5]dec-3-ene
CID 15363396
2-[4-fluoro-2-(2-phenylethyl)phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 54106369

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole (CID 12969918) is 2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole is CCC1(C2=NC(C)(C)CO2)OC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is MFWQGDOQFRDJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-4-20(18-22-19(2,3)15-23-18)21(24-20,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14H,4,15H2,1-3H3.
What are the key properties of 2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole?
2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 321.42 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3,3-diphenyloxiran-2-yl)-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 12969918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).