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

C26H23NO3 — CID 11732047

IUPAC[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone
SMILESCC(C)c1ccc(C2=NOC(C(=O)c3ccccc3)(C(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C26H23NO3/c1-18(2)19-13-15-20(16-14-19)23-17-26(30-27-23,24(28)21-9-5-3-6-10-21)25(29)22-11-7-4-8-12-22/h3-16,18H,17H2,1-2H3
InChIKeyYDGQVIAXSXWJIW-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.44
Rot. Bonds6

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

[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone (PubChem CID 11732047) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is [5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone
PubChem CID11732047
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone
SMILESCC(C)c1ccc(C2=NOC(C(=O)c3ccccc3)(C(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C26H23NO3/c1-18(2)19-13-15-20(16-14-19)23-17-26(30-27-23,24(28)21-9-5-3-6-10-21)25(29)22-11-7-4-8-12-22/h3-16,18H,17H2,1-2H3
InChIKeyYDGQVIAXSXWJIW-UHFFFAOYSA-N
XLogP5.44
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.44
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
3,4-bis(p-tolyl)spiro[4H-isoxazole-5,3'-isothiochromane]-4'-one
CID 405642
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
3-[3-[4-[2-(2,6-Difluorophenyl)-2-oxoethyl]phenyl]-2-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one
CID 148430082
3-[4-[4-[2-(2,6-Difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one
CID 158822746
1, O-Benzyloxime
CID 9601283
5-Benzoyl-3-methyl-4-phenyl-4,5-dihydroisoxazole-2-oxide
CID 13483972

Frequently Asked Questions

What is the IUPAC name of [5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone?
The IUPAC name of [5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone (CID 11732047) is [5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone.
What is the SMILES notation for [5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone?
The canonical SMILES for [5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone is CC(C)c1ccc(C2=NOC(C(=O)c3ccccc3)(C(=O)c3ccccc3)C2)cc1.
What is the InChIKey of [5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone?
The InChIKey is YDGQVIAXSXWJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c1-18(2)19-13-15-20(16-14-19)23-17-26(30-27-23,24(28)21-9-5-3-6-10-21)25(29)22-11-7-4-8-12-22/h3-16,18H,17H2,1-2H3.
What are the key properties of [5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone?
[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone has a molecular weight of 397.47 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone is sourced from PubChem (CID 11732047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).