(4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

C28H28FNO3 — CID 67751046

IUPAC(4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC[C@H](C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C28H28FNO3/c1-3-18(2)28-24(14-13-23-15-22(31)16-27(32)33-23)25(19-9-11-21(29)12-10-19)17-26(30-28)20-7-5-4-6-8-20/h4-14,17-18,22-23,31H,3,15-16H2,1-2H3/b14-13+/t18-,22+,23+/m0/s1
InChIKeyVYCGLHDBCFFFOJ-DSPIMNALSA-N
MW445.53 g/mol
LogP6.15
Rot. Bonds6

About (4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 67751046) has the molecular formula C28H28FNO3 and a molecular weight of 445.53 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID67751046
Molecular FormulaC28H28FNO3
Molecular Weight445.53 g/mol
Exact Mass445.21
IUPAC Name(4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC[C@H](C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C28H28FNO3/c1-3-18(2)28-24(14-13-23-15-22(31)16-27(32)33-23)25(19-9-11-21(29)12-10-19)17-26(30-28)20-7-5-4-6-8-20/h4-14,17-18,22-23,31H,3,15-16H2,1-2H3/b14-13+/t18-,22+,23+/m0/s1
InChIKeyVYCGLHDBCFFFOJ-DSPIMNALSA-N
XLogP6.15
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (CID 67751046) is (4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is CC[C@H](C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is VYCGLHDBCFFFOJ-DSPIMNALSA-N. The full InChI is InChI=1S/C28H28FNO3/c1-3-18(2)28-24(14-13-23-15-22(31)16-27(32)33-23)25(19-9-11-21(29)12-10-19)17-26(30-28)20-7-5-4-6-8-20/h4-14,17-18,22-23,31H,3,15-16H2,1-2H3/b14-13+/t18-,22+,23+/m0/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 445.53 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 67751046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).