(4R,6S)-6-[(E)-2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one

C25H30FNO3 — CID 14460209

IUPAC(4R,6S)-6-[(E)-2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C25H30FNO3/c1-15(2)24-20(11-10-19-12-18(28)13-23(29)30-19)21(14-22(27-24)25(3,4)5)16-6-8-17(26)9-7-16/h6-11,14-15,18-19,28H,12-13H2,1-5H3/b11-10+/t18-,19-/m1/s1
InChIKeyVPMIAOSOTOODMY-MMKWGKFASA-N
MW411.52 g/mol
LogP5.39
Rot. Bonds4

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

(4R,6S)-6-[(E)-2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 14460209) has the molecular formula C25H30FNO3 and a molecular weight of 411.52 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID14460209
Molecular FormulaC25H30FNO3
Molecular Weight411.52 g/mol
Exact Mass411.22
IUPAC Name(4R,6S)-6-[(E)-2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C25H30FNO3/c1-15(2)24-20(11-10-19-12-18(28)13-23(29)30-19)21(14-22(27-24)25(3,4)5)16-6-8-17(26)9-7-16/h6-11,14-15,18-19,28H,12-13H2,1-5H3/b11-10+/t18-,19-/m1/s1
InChIKeyVPMIAOSOTOODMY-MMKWGKFASA-N
XLogP5.39
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.39
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-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (CID 14460209) is (4R,6S)-6-[(E)-2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1nc(C(C)(C)C)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-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is VPMIAOSOTOODMY-MMKWGKFASA-N. The full InChI is InChI=1S/C25H30FNO3/c1-15(2)24-20(11-10-19-12-18(28)13-23(29)30-19)21(14-22(27-24)25(3,4)5)16-6-8-17(26)9-7-16/h6-11,14-15,18-19,28H,12-13H2,1-5H3/b11-10+/t18-,19-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 411.52 g/mol, XLogP of 5.39, 4 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-[6-tert-butyl-4-(4-fluorophenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 14460209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).