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

C27H27FN2O2 — CID 58095933

IUPAC1-[3-(2-fluoro-4-methylphenyl)-5-[5-(4-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one
SMILESCc1ccnc(C2CC(c3cc(C(=O)CC(C)C)cc(-c4ccc(C)cc4F)c3)=NO2)c1
InChIInChI=1S/C27H27FN2O2/c1-16(2)9-26(31)21-13-19(22-6-5-17(3)10-23(22)28)12-20(14-21)24-15-27(32-30-24)25-11-18(4)7-8-29-25/h5-8,10-14,16,27H,9,15H2,1-4H3
InChIKeyVXXZJOSYEVKAGZ-UHFFFAOYSA-N
MW430.52 g/mol
LogP6.60
Rot. Bonds6

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

1-[3-(2-fluoro-4-methylphenyl)-5-[5-(4-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one (PubChem CID 58095933) has the molecular formula C27H27FN2O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(4-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-methylphenyl)-5-[5-(4-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one
PubChem CID58095933
Molecular FormulaC27H27FN2O2
Molecular Weight430.52 g/mol
Exact Mass430.21
IUPAC Name1-[3-(2-fluoro-4-methylphenyl)-5-[5-(4-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one
SMILESCc1ccnc(C2CC(c3cc(C(=O)CC(C)C)cc(-c4ccc(C)cc4F)c3)=NO2)c1
InChIInChI=1S/C27H27FN2O2/c1-16(2)9-26(31)21-13-19(22-6-5-17(3)10-23(22)28)12-20(14-21)24-15-27(32-30-24)25-11-18(4)7-8-29-25/h5-8,10-14,16,27H,9,15H2,1-4H3
InChIKeyVXXZJOSYEVKAGZ-UHFFFAOYSA-N
XLogP6.60
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(4-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(4-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one (CID 58095933) is 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(4-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(4-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(4-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one is Cc1ccnc(C2CC(c3cc(C(=O)CC(C)C)cc(-c4ccc(C)cc4F)c3)=NO2)c1.
What is the InChIKey of 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(4-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one?
The InChIKey is VXXZJOSYEVKAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O2/c1-16(2)9-26(31)21-13-19(22-6-5-17(3)10-23(22)28)12-20(14-21)24-15-27(32-30-24)25-11-18(4)7-8-29-25/h5-8,10-14,16,27H,9,15H2,1-4H3.
What are the key properties of 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(4-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one?
1-[3-(2-fluoro-4-methylphenyl)-5-[5-(4-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one has a molecular weight of 430.52 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-methylphenyl)-5-[5-(4-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 58095933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).