1-[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]ethanone

C21H21NO3 — CID 11013093

IUPAC1-[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]ethanone
SMILESCC(=O)C1(C(=O)c2ccccc2)CC(c2ccc(C(C)C)cc2)=NO1
InChIInChI=1S/C21H21NO3/c1-14(2)16-9-11-17(12-10-16)19-13-21(15(3)23,25-22-19)20(24)18-7-5-4-6-8-18/h4-12,14H,13H2,1-3H3
InChIKeyOUGYSUNCVGWPDR-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.15
Rot. Bonds5

About 1-[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]ethanone

1-[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]ethanone (PubChem CID 11013093) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]ethanone
PubChem CID11013093
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name1-[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]ethanone
SMILESCC(=O)C1(C(=O)c2ccccc2)CC(c2ccc(C(C)C)cc2)=NO1
InChIInChI=1S/C21H21NO3/c1-14(2)16-9-11-17(12-10-16)19-13-21(15(3)23,25-22-19)20(24)18-7-5-4-6-8-18/h4-12,14H,13H2,1-3H3
InChIKeyOUGYSUNCVGWPDR-UHFFFAOYSA-N
XLogP4.15
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Acetophenone, 2'-(3,5-diphenyl-2-isoxazolin-5-yl)-
CID 613689
3-Phenyl-4-benzoyl-5-isoxazolone
CID 3656450
1-[3-(2-Fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one
CID 58096033
1-[3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
CID 58096042
1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
CID 58096091
1-[3-(2-Fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one
CID 58096096
1-[3-(4-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
CID 58096132
1-[3-(2-Fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one
CID 58096198
1-[3-(2-fluoro-4-methylphenyl)-5-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one
CID 118476321
1-(4-fluorophenyl)-5-[(4S)-4-phenyl-4,5-dihydro-1,2-oxazol-3-yl]pentane-1,5-dione
CID 141186836
3-[4-[4-[2-(2,6-Difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one
CID 158822746
5-Benzoyl-3-methyl-4-phenyl-4,5-dihydroisoxazole-2-oxide
CID 13483972

Frequently Asked Questions

What is the IUPAC name of 1-[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]ethanone?
The IUPAC name of 1-[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]ethanone (CID 11013093) is 1-[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]ethanone.
What is the SMILES notation for 1-[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]ethanone?
The canonical SMILES for 1-[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]ethanone is CC(=O)C1(C(=O)c2ccccc2)CC(c2ccc(C(C)C)cc2)=NO1.
What is the InChIKey of 1-[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]ethanone?
The InChIKey is OUGYSUNCVGWPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14(2)16-9-11-17(12-10-16)19-13-21(15(3)23,25-22-19)20(24)18-7-5-4-6-8-18/h4-12,14H,13H2,1-3H3.
What are the key properties of 1-[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]ethanone?
1-[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]ethanone has a molecular weight of 335.40 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]ethanone is sourced from PubChem (CID 11013093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).