3-[4-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one

C26H21F2NO3 — CID 158822746

IUPAC3-[4-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one
SMILESCc1cc(C2=NOC(C)(C)C2=O)ccc1-c1ccc(CC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C26H21F2NO3/c1-15-13-18(24-25(31)26(2,3)32-29-24)11-12-19(15)17-9-7-16(8-10-17)14-22(30)23-20(27)5-4-6-21(23)28/h4-13H,14H2,1-3H3
InChIKeyIWBOUPDQOMGVOF-UHFFFAOYSA-N
MW433.45 g/mol
LogP5.45
Rot. Bonds5

About 3-[4-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one

3-[4-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one (PubChem CID 158822746) has the molecular formula C26H21F2NO3 and a molecular weight of 433.45 g/mol. Its IUPAC name is 3-[4-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one.

Molecular Properties

Compound Name3-[4-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one
PubChem CID158822746
Molecular FormulaC26H21F2NO3
Molecular Weight433.45 g/mol
Exact Mass433.15
IUPAC Name3-[4-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one
SMILESCc1cc(C2=NOC(C)(C)C2=O)ccc1-c1ccc(CC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C26H21F2NO3/c1-15-13-18(24-25(31)26(2,3)32-29-24)11-12-19(15)17-9-7-16(8-10-17)14-22(30)23-20(27)5-4-6-21(23)28/h4-13H,14H2,1-3H3
InChIKeyIWBOUPDQOMGVOF-UHFFFAOYSA-N
XLogP5.45
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.45
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one with MolForge

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Related Compounds

[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-(trifluoromethyl)phenyl]-phenylmethanone
CID 71541514
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
2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58096069
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
(2E)-2-hydroxyimino-2-(2-methylphenyl)-1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethanone
CID 129193008
4-(5,5-Dimethyl-4-oxo-1,2-oxazol-3-yl)-2,6-difluoro-3-[4-(2-methylphenyl)phenyl]benzamide
CID 140615787
3-[4-[5-(5,5-Dimethyl-4-oxo-1,2-oxazol-3-yl)-2-methylphenyl]phenyl]-2,6-difluorobenzamide
CID 142715004

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one?
The IUPAC name of 3-[4-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one (CID 158822746) is 3-[4-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one.
What is the SMILES notation for 3-[4-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one?
The canonical SMILES for 3-[4-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one is Cc1cc(C2=NOC(C)(C)C2=O)ccc1-c1ccc(CC(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of 3-[4-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one?
The InChIKey is IWBOUPDQOMGVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO3/c1-15-13-18(24-25(31)26(2,3)32-29-24)11-12-19(15)17-9-7-16(8-10-17)14-22(30)23-20(27)5-4-6-21(23)28/h4-13H,14H2,1-3H3.
What are the key properties of 3-[4-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one?
3-[4-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one has a molecular weight of 433.45 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one is sourced from PubChem (CID 158822746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).