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

C22H24FNO3 — CID 14652751

IUPAC(4S,6R)-6-[(E)-2-[2,6-diethyl-4-(4-fluorophenyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCCc1cc(-c2ccc(F)cc2)c(/C=C/[C@H]2C[C@H](O)CC(=O)O2)c(CC)n1
InChIInChI=1S/C22H24FNO3/c1-3-16-11-20(14-5-7-15(23)8-6-14)19(21(4-2)24-16)10-9-18-12-17(25)13-22(26)27-18/h5-11,17-18,25H,3-4,12-13H2,1-2H3/b10-9+/t17-,18-/m0/s1
InChIKeyYBHCYQCERHORRS-VCVRMXLYSA-N
MW369.44 g/mol
LogP4.09
Rot. Bonds5

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

(4S,6R)-6-[(E)-2-[2,6-diethyl-4-(4-fluorophenyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 14652751) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is (4S,6R)-6-[(E)-2-[2,6-diethyl-4-(4-fluorophenyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,6R)-6-[(E)-2-[2,6-diethyl-4-(4-fluorophenyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID14652751
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Name(4S,6R)-6-[(E)-2-[2,6-diethyl-4-(4-fluorophenyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
SMILESCCc1cc(-c2ccc(F)cc2)c(/C=C/[C@H]2C[C@H](O)CC(=O)O2)c(CC)n1
InChIInChI=1S/C22H24FNO3/c1-3-16-11-20(14-5-7-15(23)8-6-14)19(21(4-2)24-16)10-9-18-12-17(25)13-22(26)27-18/h5-11,17-18,25H,3-4,12-13H2,1-2H3/b10-9+/t17-,18-/m0/s1
InChIKeyYBHCYQCERHORRS-VCVRMXLYSA-N
XLogP4.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 67751046
(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 70363237
(6S)-6-[(E)-2-[4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 142205899
(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 57119414
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)pyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
CID 73348335
(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 57016109
6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one
CID 14461255
6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 71046539
(4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
CID 18634942
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 14229355
(4S,6R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 11003967
(4R,6S)-6-[2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methoxyquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 90942291

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[(E)-2-[2,6-diethyl-4-(4-fluorophenyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4S,6R)-6-[(E)-2-[2,6-diethyl-4-(4-fluorophenyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one (CID 14652751) is (4S,6R)-6-[(E)-2-[2,6-diethyl-4-(4-fluorophenyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4S,6R)-6-[(E)-2-[2,6-diethyl-4-(4-fluorophenyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4S,6R)-6-[(E)-2-[2,6-diethyl-4-(4-fluorophenyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is CCc1cc(-c2ccc(F)cc2)c(/C=C/[C@H]2C[C@H](O)CC(=O)O2)c(CC)n1.
What is the InChIKey of (4S,6R)-6-[(E)-2-[2,6-diethyl-4-(4-fluorophenyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is YBHCYQCERHORRS-VCVRMXLYSA-N. The full InChI is InChI=1S/C22H24FNO3/c1-3-16-11-20(14-5-7-15(23)8-6-14)19(21(4-2)24-16)10-9-18-12-17(25)13-22(26)27-18/h5-11,17-18,25H,3-4,12-13H2,1-2H3/b10-9+/t17-,18-/m0/s1.
What are the key properties of (4S,6R)-6-[(E)-2-[2,6-diethyl-4-(4-fluorophenyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one?
(4S,6R)-6-[(E)-2-[2,6-diethyl-4-(4-fluorophenyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 369.44 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[(E)-2-[2,6-diethyl-4-(4-fluorophenyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 14652751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).