5-fluoro-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

C27H25F2NO3 — CID 70364160

About 5-fluoro-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

5-fluoro-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 70364160) has the molecular formula C27H25F2NO3 and a molecular weight of 449.50 g/mol. Its IUPAC name is 5-fluoro-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

• Compound Name: 5-fluoro-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
• PubChem CID: 70364160
• Molecular Formula: C27H25F2NO3
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.18
• IUPAC Name: 5-fluoro-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
• SMILES: CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/C1OC(=O)CC(O)C1F
• InChI: InChI=1S/C27H25F2NO3/c1-16(2)27-20(12-13-24-26(29)23(31)15-25(32)33-24)21(17-8-10-19(28)11-9-17)14-22(30-27)18-6-4-3-5-7-18/h3-14,16,23-24,26,31H,15H2,1-2H3/b13-12+
• InChIKey: KMIIEJDAJIVNLP-OUKQBFOZSA-N
• XLogP: 5.71
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?

The IUPAC name of 5-fluoro-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (CID 70364160) is 5-fluoro-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.

What is the SMILES notation for 5-fluoro-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?

The canonical SMILES for 5-fluoro-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/C1OC(=O)CC(O)C1F.

What is the InChIKey of 5-fluoro-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?

The InChIKey is KMIIEJDAJIVNLP-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H25F2NO3/c1-16(2)27-20(12-13-24-26(29)23(31)15-25(32)33-24)21(17-8-10-19(28)11-9-17)14-22(30-27)18-6-4-3-5-7-18/h3-14,16,23-24,26,31H,15H2,1-2H3/b13-12+.

What are the key properties of 5-fluoro-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?

5-fluoro-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 449.50 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 70364160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).