(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(2R)-2-hydroxypropoxy]phenyl]phenyl]but-3-yn-1-ol

C24H26N2O4 — CID 177227523

IUPAC(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(2R)-2-hydroxypropoxy]phenyl]phenyl]but-3-yn-1-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OC[C@@H](C)O)cc2)cc1)CO
InChIInChI=1S/C24H26N2O4/c1-17(28)16-30-23-11-8-21(9-12-23)20-6-3-19(4-7-20)5-10-22(15-27)26-14-13-25-24(26)18(2)29/h3-4,6-9,11-14,17-18,22,27-29H,15-16H2,1-2H3/t17-,18+,22+/m1/s1
InChIKeyGABNERSHKWUCHC-FGSXEWAUSA-N
MW406.48 g/mol
LogP2.95
Rot. Bonds7

About (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(2R)-2-hydroxypropoxy]phenyl]phenyl]but-3-yn-1-ol

(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(2R)-2-hydroxypropoxy]phenyl]phenyl]but-3-yn-1-ol (PubChem CID 177227523) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(2R)-2-hydroxypropoxy]phenyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(2R)-2-hydroxypropoxy]phenyl]phenyl]but-3-yn-1-ol
PubChem CID177227523
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(2R)-2-hydroxypropoxy]phenyl]phenyl]but-3-yn-1-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OC[C@@H](C)O)cc2)cc1)CO
InChIInChI=1S/C24H26N2O4/c1-17(28)16-30-23-11-8-21(9-12-23)20-6-3-19(4-7-20)5-10-22(15-27)26-14-13-25-24(26)18(2)29/h3-4,6-9,11-14,17-18,22,27-29H,15-16H2,1-2H3/t17-,18+,22+/m1/s1
InChIKeyGABNERSHKWUCHC-FGSXEWAUSA-N
XLogP2.95
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]pentane-1,4-diol
CID 174238330
(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]but-3-yn-1-ol
CID 170792430
4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol
CID 174235177
1-[3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]azetidin-1-yl]ethanone
CID 170792460
(4R)-3-[4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxan-4-ol
CID 170792487
(2S)-4-[4-[4-[(3-aminoazetidin-1-yl)methyl]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol
CID 177227550
(2S)-4-[4-(2,3-dihydro-1H-indol-5-yl)phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol
CID 170792384
4-[4-[4-(6-amino-3-oxabicyclo[3.1.0]hexan-6-yl)phenyl]phenyl]-2-[2-(1-hydroxyethyl)imidazol-1-yl]but-3-yn-1-ol
CID 170792737
(2S)-4-[4-[4-[(1,1-dioxothietan-3-yl)methoxy]-2-fluorophenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol
CID 177227871
[(2S)-4-[4-[4-(1-carbamoylazetidin-3-yl)oxyphenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-ynyl] dihydrogen phosphate
CID 177228151
[(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[3-(methylcarbamoyl)cyclobutyl]oxyphenyl]phenyl]but-3-ynyl] dihydrogen phosphate
CID 177228125
(3R)-4-[3-fluoro-4-[2-fluoro-4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]oxolan-3-ol
CID 170792678

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(2R)-2-hydroxypropoxy]phenyl]phenyl]but-3-yn-1-ol?
The IUPAC name of (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(2R)-2-hydroxypropoxy]phenyl]phenyl]but-3-yn-1-ol (CID 177227523) is (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(2R)-2-hydroxypropoxy]phenyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(2R)-2-hydroxypropoxy]phenyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(2R)-2-hydroxypropoxy]phenyl]phenyl]but-3-yn-1-ol is C[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(OC[C@@H](C)O)cc2)cc1)CO.
What is the InChIKey of (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(2R)-2-hydroxypropoxy]phenyl]phenyl]but-3-yn-1-ol?
The InChIKey is GABNERSHKWUCHC-FGSXEWAUSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-17(28)16-30-23-11-8-21(9-12-23)20-6-3-19(4-7-20)5-10-22(15-27)26-14-13-25-24(26)18(2)29/h3-4,6-9,11-14,17-18,22,27-29H,15-16H2,1-2H3/t17-,18+,22+/m1/s1.
What are the key properties of (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(2R)-2-hydroxypropoxy]phenyl]phenyl]but-3-yn-1-ol?
(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(2R)-2-hydroxypropoxy]phenyl]phenyl]but-3-yn-1-ol has a molecular weight of 406.48 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(2R)-2-hydroxypropoxy]phenyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 177227523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).