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

C25H24FNO3 — CID 14229355

IUPAC(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc2ccccc2c(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C25H24FNO3/c1-15(2)25-21(12-11-19-13-18(28)14-23(29)30-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-22(20)27-25/h3-12,15,18-19,28H,13-14H2,1-2H3/b12-11+/t18-,19-/m1/s1
InChIKeyIOTZDEROGUWISV-MCBHFWOFSA-N
MW405.47 g/mol
LogP5.24
Rot. Bonds4

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

(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 14229355) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID14229355
Molecular FormulaC25H24FNO3
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc2ccccc2c(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C25H24FNO3/c1-15(2)25-21(12-11-19-13-18(28)14-23(29)30-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-22(20)27-25/h3-12,15,18-19,28H,13-14H2,1-2H3/b12-11+/t18-,19-/m1/s1
InChIKeyIOTZDEROGUWISV-MCBHFWOFSA-N
XLogP5.24
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,6R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 11003967
(6S)-6-[(E)-2-[4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 142205899
5-(4-fluorophenyl)-6-[(E)-2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-7-propan-2-yl-1H-1,8-naphthyridin-2-one
CID 67868609
1-benzyl-5-(4-fluorophenyl)-6-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-7-propan-2-yl-1,8-naphthyridin-2-one
CID 67869276
6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one
CID 14461255
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 11561346
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)pyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
CID 73348335
6-[2-[6-chloro-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 70414341
1-ethyl-5-(4-fluorophenyl)-6-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-3-methyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
CID 67837526
(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 70363237
6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 71046539
(4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 67751046

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (CID 14229355) is (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1nc2ccccc2c(-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-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is IOTZDEROGUWISV-MCBHFWOFSA-N. The full InChI is InChI=1S/C25H24FNO3/c1-15(2)25-21(12-11-19-13-18(28)14-23(29)30-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-22(20)27-25/h3-12,15,18-19,28H,13-14H2,1-2H3/b12-11+/t18-,19-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 405.47 g/mol, XLogP of 5.24, 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-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 14229355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).