(4R,6S)-6-[(E)-2-[6-fluoro-4-(4-fluorophenyl)-1-oxido-2-propan-2-ylquinolin-1-ium-3-yl]ethenyl]-4-hydroxyoxan-2-one

C25H23F2NO4 — CID 14780572

IUPAC(4R,6S)-6-[(E)-2-[6-fluoro-4-(4-fluorophenyl)-1-oxido-2-propan-2-ylquinolin-1-ium-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)c2cc(F)ccc2[n+]1[O-]
InChIInChI=1S/C25H23F2NO4/c1-14(2)25-20(9-8-19-12-18(29)13-23(30)32-19)24(15-3-5-16(26)6-4-15)21-11-17(27)7-10-22(21)28(25)31/h3-11,14,18-19,29H,12-13H2,1-2H3/b9-8+/t18-,19-/m1/s1
InChIKeyFUVIHYPTVRWEBX-TYFAACHXSA-N
MW439.46 g/mol
LogP4.62
Rot. Bonds4

About (4R,6S)-6-[(E)-2-[6-fluoro-4-(4-fluorophenyl)-1-oxido-2-propan-2-ylquinolin-1-ium-3-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[6-fluoro-4-(4-fluorophenyl)-1-oxido-2-propan-2-ylquinolin-1-ium-3-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 14780572) has the molecular formula C25H23F2NO4 and a molecular weight of 439.46 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[6-fluoro-4-(4-fluorophenyl)-1-oxido-2-propan-2-ylquinolin-1-ium-3-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[6-fluoro-4-(4-fluorophenyl)-1-oxido-2-propan-2-ylquinolin-1-ium-3-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID14780572
Molecular FormulaC25H23F2NO4
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name(4R,6S)-6-[(E)-2-[6-fluoro-4-(4-fluorophenyl)-1-oxido-2-propan-2-ylquinolin-1-ium-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)c2cc(F)ccc2[n+]1[O-]
InChIInChI=1S/C25H23F2NO4/c1-14(2)25-20(9-8-19-12-18(29)13-23(30)32-19)24(15-3-5-16(26)6-4-15)21-11-17(27)7-10-22(21)28(25)31/h3-11,14,18-19,29H,12-13H2,1-2H3/b9-8+/t18-,19-/m1/s1
InChIKeyFUVIHYPTVRWEBX-TYFAACHXSA-N
XLogP4.62
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4R,6S)-6-[(E)-2-[6-fluoro-4-(4-fluorophenyl)-1-oxido-2-propan-2-ylquinolin-1-ium-3-yl]ethenyl]-4-hydroxyoxan-2-one with MolForge

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Related Compounds

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CID 5282452
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CID 5282451
Glenvastatin
CID 5281970
6-{2-[6-Chloro-4-(4-fluoro-phenyl)-2-isopropyl-quinolin-3-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 14229352
(E)-6-{2-[4-(4-Fluoro-phenyl)-2,6-diisopropyl-pyridin-3-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 14460209
ITAVASTATIN Ca
CID 11251522
Pitavastatin Magnesium
CID 25069056
(4R)-6-[(E)-2-[6-tert-butyl-4-(4-fluorophenyl)-2-(propan-2-yl)pyridin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 44370417
(E)-6-{2-[6-tert-Butyl-4-(4-fluoro-phenyl)-2-isopropyl-pyridin-3-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 14460206
(E)-6-{2-[6-Cyclohexyl-4-(4-fluoro-phenyl)-2-isopropyl-pyridin-3-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 14460211
(E)-6-{2-[2-Cyclohexyl-4-(4-fluoro-phenyl)-6-phenyl-pyridin-3-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 14460213
sodium (E,3R,5S)-7-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 23662198

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[6-fluoro-4-(4-fluorophenyl)-1-oxido-2-propan-2-ylquinolin-1-ium-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[6-fluoro-4-(4-fluorophenyl)-1-oxido-2-propan-2-ylquinolin-1-ium-3-yl]ethenyl]-4-hydroxyoxan-2-one (CID 14780572) is (4R,6S)-6-[(E)-2-[6-fluoro-4-(4-fluorophenyl)-1-oxido-2-propan-2-ylquinolin-1-ium-3-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[6-fluoro-4-(4-fluorophenyl)-1-oxido-2-propan-2-ylquinolin-1-ium-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[6-fluoro-4-(4-fluorophenyl)-1-oxido-2-propan-2-ylquinolin-1-ium-3-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)c2cc(F)ccc2[n+]1[O-].
What is the InChIKey of (4R,6S)-6-[(E)-2-[6-fluoro-4-(4-fluorophenyl)-1-oxido-2-propan-2-ylquinolin-1-ium-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is FUVIHYPTVRWEBX-TYFAACHXSA-N. The full InChI is InChI=1S/C25H23F2NO4/c1-14(2)25-20(9-8-19-12-18(29)13-23(30)32-19)24(15-3-5-16(26)6-4-15)21-11-17(27)7-10-22(21)28(25)31/h3-11,14,18-19,29H,12-13H2,1-2H3/b9-8+/t18-,19-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[6-fluoro-4-(4-fluorophenyl)-1-oxido-2-propan-2-ylquinolin-1-ium-3-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[6-fluoro-4-(4-fluorophenyl)-1-oxido-2-propan-2-ylquinolin-1-ium-3-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 439.46 g/mol, XLogP of 4.62, 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-fluoro-4-(4-fluorophenyl)-1-oxido-2-propan-2-ylquinolin-1-ium-3-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 14780572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).