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

C24H28FNO2 — CID 58096132

IUPAC1-[3-(4-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(F)cc2)c1
InChIInChI=1S/C24H28FNO2/c1-15(2)10-23(27)20-12-18(17-6-8-21(25)9-7-17)11-19(13-20)22-14-24(5,16(3)4)28-26-22/h6-9,11-13,15-16H,10,14H2,1-5H3
InChIKeyMSYKNHBZFVPCLJ-UHFFFAOYSA-N
MW381.49 g/mol
LogP6.26
Rot. Bonds6

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

1-[3-(4-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one (PubChem CID 58096132) has the molecular formula C24H28FNO2 and a molecular weight of 381.49 g/mol. Its IUPAC name is 1-[3-(4-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-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
PubChem CID58096132
Molecular FormulaC24H28FNO2
Molecular Weight381.49 g/mol
Exact Mass381.21
IUPAC Name1-[3-(4-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(F)cc2)c1
InChIInChI=1S/C24H28FNO2/c1-15(2)10-23(27)20-12-18(17-6-8-21(25)9-7-17)11-19(13-20)22-14-24(5,16(3)4)28-26-22/h6-9,11-13,15-16H,10,14H2,1-5H3
InChIKeyMSYKNHBZFVPCLJ-UHFFFAOYSA-N
XLogP6.26
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.49
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-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-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one (CID 58096132) is 1-[3-(4-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-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-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(F)cc2)c1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one?
The InChIKey is MSYKNHBZFVPCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO2/c1-15(2)10-23(27)20-12-18(17-6-8-21(25)9-7-17)11-19(13-20)22-14-24(5,16(3)4)28-26-22/h6-9,11-13,15-16H,10,14H2,1-5H3.
What are the key properties of 1-[3-(4-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one?
1-[3-(4-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one has a molecular weight of 381.49 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 58096132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).