(2S)-3-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol

C24H27FN2O5 — CID 167184651

IUPAC(2S)-3-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol
SMILESC[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(OC[C@@H](O)CO)cc2F)cc1)CO
InChIInChI=1S/C24H27FN2O5/c1-16(30)24-26-10-11-27(24)19(13-28)7-4-17-2-5-18(6-3-17)22-9-8-21(12-23(22)25)32-15-20(31)14-29/h2-12,16,19-20,28-31H,13-15H2,1H3/b7-4+/t16-,19-,20-/m0/s1
InChIKeyJKOJTKDHLLTFIC-GRRVWGEASA-N
MW442.49 g/mol
LogP2.72
Rot. Bonds10

About (2S)-3-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol

(2S)-3-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol (PubChem CID 167184651) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is (2S)-3-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol
PubChem CID167184651
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Name(2S)-3-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol
SMILESC[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(OC[C@@H](O)CO)cc2F)cc1)CO
InChIInChI=1S/C24H27FN2O5/c1-16(30)24-26-10-11-27(24)19(13-28)7-4-17-2-5-18(6-3-17)22-9-8-21(12-23(22)25)32-15-20(31)14-29/h2-12,16,19-20,28-31H,13-15H2,1H3/b7-4+/t16-,19-,20-/m0/s1
InChIKeyJKOJTKDHLLTFIC-GRRVWGEASA-N
XLogP2.72
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol (CID 167184651) is (2S)-3-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol is C[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(OC[C@@H](O)CO)cc2F)cc1)CO.
What is the InChIKey of (2S)-3-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol?
The InChIKey is JKOJTKDHLLTFIC-GRRVWGEASA-N. The full InChI is InChI=1S/C24H27FN2O5/c1-16(30)24-26-10-11-27(24)19(13-28)7-4-17-2-5-18(6-3-17)22-9-8-21(12-23(22)25)32-15-20(31)14-29/h2-12,16,19-20,28-31H,13-15H2,1H3/b7-4+/t16-,19-,20-/m0/s1.
What are the key properties of (2S)-3-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol?
(2S)-3-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol has a molecular weight of 442.49 g/mol, XLogP of 2.72, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 167184651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).