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

C27H25F2NO3 — CID 70364160

IUPAC5-fluoro-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/C1OC(=O)CC(O)C1F
InChIInChI=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+
InChIKeyKMIIEJDAJIVNLP-OUKQBFOZSA-N
MW449.50 g/mol
LogP5.71
Rot. Bonds5

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 Name5-fluoro-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID70364160
Molecular FormulaC27H25F2NO3
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name5-fluoro-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/C1OC(=O)CC(O)C1F
InChIInChI=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+
InChIKeyKMIIEJDAJIVNLP-OUKQBFOZSA-N
XLogP5.71
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).