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

C24H27ClFNO2 — CID 58095984

IUPAC1-[3-(4-chloro-2-fluorophenyl)-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(Cl)cc2F)c1
InChIInChI=1S/C24H27ClFNO2/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
InChIKeyVXNACGXINDTTFL-UHFFFAOYSA-N
MW415.94 g/mol
LogP6.91
Rot. Bonds6

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

1-[3-(4-chloro-2-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one (PubChem CID 58095984) has the molecular formula C24H27ClFNO2 and a molecular weight of 415.94 g/mol. Its IUPAC name is 1-[3-(4-chloro-2-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(4-chloro-2-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
PubChem CID58095984
Molecular FormulaC24H27ClFNO2
Molecular Weight415.94 g/mol
Exact Mass415.17
IUPAC Name1-[3-(4-chloro-2-fluorophenyl)-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(Cl)cc2F)c1
InChIInChI=1S/C24H27ClFNO2/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
InChIKeyVXNACGXINDTTFL-UHFFFAOYSA-N
XLogP6.91
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.94
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
(4-chlorophenyl)-[4-[5-hydroxy-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanone
CID 155413386
1-[4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethanone
CID 156513628
(4-chlorophenyl)-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanone
CID 71475323
(4-chlorophenyl)-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methanone
CID 135003903
[4-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone
CID 164678378
[5-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone
CID 164679850

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-2-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-(4-chloro-2-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one (CID 58095984) is 1-[3-(4-chloro-2-fluorophenyl)-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-(4-chloro-2-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(4-chloro-2-fluorophenyl)-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(Cl)cc2F)c1.
What is the InChIKey of 1-[3-(4-chloro-2-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one?
The InChIKey is VXNACGXINDTTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFNO2/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-(4-chloro-2-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one?
1-[3-(4-chloro-2-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one has a molecular weight of 415.94 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-2-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 58095984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).