1-[3-(2-fluoro-4-methylphenyl)-5-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one

C27H28FNO2 — CID 118476321

About 1-[3-(2-fluoro-4-methylphenyl)-5-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one

1-[3-(2-fluoro-4-methylphenyl)-5-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one (PubChem CID 118476321) has the molecular formula C27H28FNO2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methylphenyl)-5-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-(2-fluoro-4-methylphenyl)-5-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one
• PubChem CID: 118476321
• Molecular Formula: C27H28FNO2
• Molecular Weight: 417.52 g/mol
• Exact Mass: 417.21
• IUPAC Name: 1-[3-(2-fluoro-4-methylphenyl)-5-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one
• SMILES: C=C/C=C\C=C(/C)C1CC(c2cc(C(=O)C(C)C)cc(-c3ccc(C)cc3F)c2)=NO1
• InChI: InChI=1S/C27H28FNO2/c1-6-7-8-9-19(5)26-16-25(29-31-26)21-13-20(14-22(15-21)27(30)17(2)3)23-11-10-18(4)12-24(23)28/h6-15,17,26H,1,16H2,2-5H3/b8-7-,19-9+
• InChIKey: JYEVZTJTKGAUSX-ZPQONNSUSA-N
• XLogP: 6.82
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.52
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one?

The IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one (CID 118476321) is 1-[3-(2-fluoro-4-methylphenyl)-5-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[3-(2-fluoro-4-methylphenyl)-5-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one?

The canonical SMILES for 1-[3-(2-fluoro-4-methylphenyl)-5-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one is C=C/C=C\C=C(/C)C1CC(c2cc(C(=O)C(C)C)cc(-c3ccc(C)cc3F)c2)=NO1.

What is the InChIKey of 1-[3-(2-fluoro-4-methylphenyl)-5-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one?

The InChIKey is JYEVZTJTKGAUSX-ZPQONNSUSA-N. The full InChI is InChI=1S/C27H28FNO2/c1-6-7-8-9-19(5)26-16-25(29-31-26)21-13-20(14-22(15-21)27(30)17(2)3)23-11-10-18(4)12-24(23)28/h6-15,17,26H,1,16H2,2-5H3/b8-7-,19-9+.

What are the key properties of 1-[3-(2-fluoro-4-methylphenyl)-5-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one?

1-[3-(2-fluoro-4-methylphenyl)-5-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one has a molecular weight of 417.52 g/mol, XLogP of 6.82, 7 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-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 118476321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).