1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one

C24H27F2NO2 — CID 58096091

IUPAC1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc(C2=NOC(C)(C(C)C)C2)cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C24H27F2NO2/c1-14(2)8-23(28)18-10-16(20-7-6-19(25)12-21(20)26)9-17(11-18)22-13-24(5,15(3)4)29-27-22/h6-7,9-12,14-15H,8,13H2,1-5H3
InChIKeyQZBAKMYUWTZQMT-UHFFFAOYSA-N
MW399.48 g/mol
LogP6.40
Rot. Bonds6

About 1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one

1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one (PubChem CID 58096091) has the molecular formula C24H27F2NO2 and a molecular weight of 399.48 g/mol. Its IUPAC name is 1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
PubChem CID58096091
Molecular FormulaC24H27F2NO2
Molecular Weight399.48 g/mol
Exact Mass399.20
IUPAC Name1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc(C2=NOC(C)(C(C)C)C2)cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C24H27F2NO2/c1-14(2)8-23(28)18-10-16(20-7-6-19(25)12-21(20)26)9-17(11-18)22-13-24(5,15(3)4)29-27-22/h6-7,9-12,14-15H,8,13H2,1-5H3
InChIKeyQZBAKMYUWTZQMT-UHFFFAOYSA-N
XLogP6.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-Fluorophenyl)methylene]-3-(3-methylphenyl)isoxazol-5-one
CID 5390688
4-(4-Fluorobenzoyl)-3-phenyl-1,2-oxazol-5(4H)-one
CID 15241761
3-Phenyl-5-phenacyl-2-isoxazoline
CID 11842091
4-Benzoyl-3-phenyl-5-isoxazolone
CID 3656450
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-(trifluoromethyl)phenyl]-phenylmethanone
CID 71541514
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 102307517
(2E)-2-hydroxyimino-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 134833344
[3-fluoro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone
CID 164678662
[5-fluoro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone
CID 176436077
4-(Pentafluorobenzoyl)-1-oxa-3-phenyl-2-azacyclopent-2-EN-5-one
CID 102064429
4-(2,4-Difluorobenzoyl)-3-phenyl-5-isoxazolone
CID 102064430
3-Phenyl-4-(2,6-difluorobenzoyl)isoxazol-5(4H)-one
CID 102064433

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one?
The IUPAC name of 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) is 1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one is CC(C)CC(=O)c1cc(C2=NOC(C)(C(C)C)C2)cc(-c2ccc(F)cc2F)c1.
What is the InChIKey of 1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one?
The InChIKey is QZBAKMYUWTZQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO2/c1-14(2)8-23(28)18-10-16(20-7-6-19(25)12-21(20)26)9-17(11-18)22-13-24(5,15(3)4)29-27-22/h6-7,9-12,14-15H,8,13H2,1-5H3.
What are the key properties of 1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one?
1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one has a molecular weight of 399.48 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 58096091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).