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

C24H27FN2O5 — CID 174237023

IUPAC3-[3-fluoro-4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol
SMILESC[C@H](O)c1nccn1C(/C=C/c1ccc(-c2ccc(OCC(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-ADMRZFNQSA-N
MW442.49 g/mol
LogP2.72
Rot. Bonds10

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

3-[3-fluoro-4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol (PubChem CID 174237023) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-fluoro-4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol
PubChem CID174237023
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Name3-[3-fluoro-4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol
SMILESC[C@H](O)c1nccn1C(/C=C/c1ccc(-c2ccc(OCC(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-ADMRZFNQSA-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

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Related Compounds

(2R)-3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol
CID 167184623
(E)-4-[4-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol
CID 174238170
(E,2S)-4-[4-[4-[2-(dimethylamino)-3-hydroxypropoxy]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-en-1-ol
CID 167184768
(E)-5-[4-[4-(2-amino-3-hydroxypropoxy)phenyl]phenyl]-3-[2-(1-hydroxyethyl)imidazol-1-yl]pent-4-en-1-ol
CID 174237195
2-[3-[4-[4-[(E,3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]azetidin-1-yl]acetonitrile
CID 170792263
(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
1-hydroxy-4-[4-[4-[(E)-4-hydroxy-3-[2-(1-hydroxyethyl)imidazol-1-yl]but-1-enyl]phenyl]phenyl]butan-2-one
CID 170792301
(E)-4-[4-[4-[[(1R,2S)-2-aminocyclopropyl]oxymethyl]phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-en-1-ol
CID 174237223
(E,2S)-4-(4-iodophenyl)-2-(2-propan-2-ylimidazol-1-yl)but-3-en-1-ol
CID 177227614
(E,2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-[(1-hydroxypropan-2-ylamino)methyl]cyclobutyl]phenyl]phenyl]but-3-en-1-ol
CID 171466891
(E)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(1,3-oxazol-4-ylmethylamino)cyclobutyl]phenyl]phenyl]but-3-en-1-ol
CID 174232447
3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]pent-4-en-1-ol
CID 175958747

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[3-fluoro-4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol (CID 174237023) is 3-[3-fluoro-4-[4-[(E)-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 3-[3-fluoro-4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[3-fluoro-4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol is C[C@H](O)c1nccn1C(/C=C/c1ccc(-c2ccc(OCC(O)CO)cc2F)cc1)CO.
What is the InChIKey of 3-[3-fluoro-4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol?
The InChIKey is JKOJTKDHLLTFIC-ADMRZFNQSA-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 3-[3-fluoro-4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol?
3-[3-fluoro-4-[4-[(E)-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 3-[3-fluoro-4-[4-[(E)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-enyl]phenyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 174237023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).