(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

C26H24FNO3 — CID 59768004

IUPAC(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1cc(F)ccc1-c1c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C2CC2)nc2ccccc12
InChIInChI=1S/C26H24FNO3/c1-15-12-17(27)8-10-20(15)25-21-4-2-3-5-23(21)28-26(16-6-7-16)22(25)11-9-19-13-18(29)14-24(30)31-19/h2-5,8-12,16,18-19,29H,6-7,13-14H2,1H3/b11-9+/t18-,19-/m1/s1
InChIKeyCYMXCEZHJBZTPN-FTXPIHLZSA-N
MW417.48 g/mol
LogP5.31
Rot. Bonds4

About (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 59768004) has the molecular formula C26H24FNO3 and a molecular weight of 417.48 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID59768004
Molecular FormulaC26H24FNO3
Molecular Weight417.48 g/mol
Exact Mass417.17
IUPAC Name(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1cc(F)ccc1-c1c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C2CC2)nc2ccccc12
InChIInChI=1S/C26H24FNO3/c1-15-12-17(27)8-10-20(15)25-21-4-2-3-5-23(21)28-26(16-6-7-16)22(25)11-9-19-13-18(29)14-24(30)31-19/h2-5,8-12,16,18-19,29H,6-7,13-14H2,1H3/b11-9+/t18-,19-/m1/s1
InChIKeyCYMXCEZHJBZTPN-FTXPIHLZSA-N
XLogP5.31
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.31
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-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (CID 59768004) is (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is Cc1cc(F)ccc1-c1c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(C2CC2)nc2ccccc12.
What is the InChIKey of (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is CYMXCEZHJBZTPN-FTXPIHLZSA-N. The full InChI is InChI=1S/C26H24FNO3/c1-15-12-17(27)8-10-20(15)25-21-4-2-3-5-23(21)28-26(16-6-7-16)22(25)11-9-19-13-18(29)14-24(30)31-19/h2-5,8-12,16,18-19,29H,6-7,13-14H2,1H3/b11-9+/t18-,19-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 417.48 g/mol, XLogP of 5.31, 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-[2-cyclopropyl-4-(4-fluoro-2-methylphenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 59768004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).