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

C25H30FNO2 — CID 58096042

IUPAC1-[3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC(C)(C(C)C)C3)c2)c(F)c1
InChIInChI=1S/C25H30FNO2/c1-15(2)9-24(28)20-12-18(21-8-7-17(5)10-22(21)26)11-19(13-20)23-14-25(6,16(3)4)29-27-23/h7-8,10-13,15-16H,9,14H2,1-6H3
InChIKeyVAJQUUCTOLNZRF-UHFFFAOYSA-N
MW395.52 g/mol
LogP6.57
Rot. Bonds6

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

1-[3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one (PubChem CID 58096042) has the molecular formula C25H30FNO2 and a molecular weight of 395.52 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
PubChem CID58096042
Molecular FormulaC25H30FNO2
Molecular Weight395.52 g/mol
Exact Mass395.23
IUPAC Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC(C)(C(C)C)C3)c2)c(F)c1
InChIInChI=1S/C25H30FNO2/c1-15(2)9-24(28)20-12-18(21-8-7-17(5)10-22(21)26)11-19(13-20)23-14-25(6,16(3)4)29-27-23/h7-8,10-13,15-16H,9,14H2,1-6H3
InChIKeyVAJQUUCTOLNZRF-UHFFFAOYSA-N
XLogP6.57
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one (CID 58096042) is 1-[3-(2-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one is Cc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC(C)(C(C)C)C3)c2)c(F)c1.
What is the InChIKey of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one?
The InChIKey is VAJQUUCTOLNZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO2/c1-15(2)9-24(28)20-12-18(21-8-7-17(5)10-22(21)26)11-19(13-20)23-14-25(6,16(3)4)29-27-23/h7-8,10-13,15-16H,9,14H2,1-6H3.
What are the key properties of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one?
1-[3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one has a molecular weight of 395.52 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 58096042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).