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

C25H27FN2O5 — CID 170792264

IUPAC(4S)-4-[2-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
SMILESC[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(O[C@H]3COCC3O)c(F)c2)cc1)CO
InChIInChI=1S/C25H27FN2O5/c1-16(30)25-27-10-11-28(25)20(13-29)8-4-17-2-5-18(6-3-17)19-7-9-23(21(26)12-19)33-24-15-32-14-22(24)31/h2-12,16,20,22,24,29-31H,13-15H2,1H3/b8-4+/t16-,20-,22?,24-/m0/s1
InChIKeyBLBQUPZXILGPLU-XIHUJUPSSA-N
MW454.50 g/mol
LogP3.13
Rot. Bonds8

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

(4S)-4-[2-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol (PubChem CID 170792264) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is (4S)-4-[2-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol.

Molecular Properties

Compound Name(4S)-4-[2-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
PubChem CID170792264
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Name(4S)-4-[2-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol
SMILESC[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(O[C@H]3COCC3O)c(F)c2)cc1)CO
InChIInChI=1S/C25H27FN2O5/c1-16(30)25-27-10-11-28(25)20(13-29)8-4-17-2-5-18(6-3-17)19-7-9-23(21(26)12-19)33-24-15-32-14-22(24)31/h2-12,16,20,22,24,29-31H,13-15H2,1H3/b8-4+/t16-,20-,22?,24-/m0/s1
InChIKeyBLBQUPZXILGPLU-XIHUJUPSSA-N
XLogP3.13
TPSA96.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol?
The IUPAC name of (4S)-4-[2-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol (CID 170792264) is (4S)-4-[2-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol.
What is the SMILES notation for (4S)-4-[2-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol?
The canonical SMILES for (4S)-4-[2-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol is C[C@H](O)c1nccn1[C@@H](/C=C/c1ccc(-c2ccc(O[C@H]3COCC3O)c(F)c2)cc1)CO.
What is the InChIKey of (4S)-4-[2-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol?
The InChIKey is BLBQUPZXILGPLU-XIHUJUPSSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-16(30)25-27-10-11-28(25)20(13-29)8-4-17-2-5-18(6-3-17)19-7-9-23(21(26)12-19)33-24-15-32-14-22(24)31/h2-12,16,20,22,24,29-31H,13-15H2,1H3/b8-4+/t16-,20-,22?,24-/m0/s1.
What are the key properties of (4S)-4-[2-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol?
(4S)-4-[2-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol has a molecular weight of 454.50 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-fluoro-4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]oxolan-3-ol is sourced from PubChem (CID 170792264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).