4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol

C25H28N2O5 — CID 174235177

IUPAC4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol
SMILESC[C@H](O)c1nccn1C(C#Cc1ccc(-c2ccc(OCCC(O)CO)cc2)cc1)CO
InChIInChI=1S/C25H28N2O5/c1-18(30)25-26-13-14-27(25)22(16-28)9-4-19-2-5-20(6-3-19)21-7-10-24(11-8-21)32-15-12-23(31)17-29/h2-3,5-8,10-11,13-14,18,22-23,28-31H,12,15-17H2,1H3/t18-,22?,23?/m0/s1
InChIKeyLRNUMDGXXMWNDK-NWLLBJEDSA-N
MW436.51 g/mol
LogP2.31
Rot. Bonds9

About 4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol

4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol (PubChem CID 174235177) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol.

Molecular Properties

Compound Name4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol
PubChem CID174235177
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol
SMILESC[C@H](O)c1nccn1C(C#Cc1ccc(-c2ccc(OCCC(O)CO)cc2)cc1)CO
InChIInChI=1S/C25H28N2O5/c1-18(30)25-26-13-14-27(25)22(16-28)9-4-19-2-5-20(6-3-19)21-7-10-24(11-8-21)32-15-12-23(31)17-29/h2-3,5-8,10-11,13-14,18,22-23,28-31H,12,15-17H2,1H3/t18-,22?,23?/m0/s1
InChIKeyLRNUMDGXXMWNDK-NWLLBJEDSA-N
XLogP2.31
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]-4-[4-[4-[(2R)-2-hydroxypropoxy]phenyl]phenyl]but-3-yn-1-ol
CID 177227523
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
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
(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
(2S)-2-[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]-4-[4-[4-[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]oxyphenyl]phenyl]but-3-yn-1-ol
CID 170792596

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol?
The IUPAC name of 4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol (CID 174235177) is 4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol.
What is the SMILES notation for 4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol?
The canonical SMILES for 4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol is C[C@H](O)c1nccn1C(C#Cc1ccc(-c2ccc(OCCC(O)CO)cc2)cc1)CO.
What is the InChIKey of 4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol?
The InChIKey is LRNUMDGXXMWNDK-NWLLBJEDSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-18(30)25-26-13-14-27(25)22(16-28)9-4-19-2-5-20(6-3-19)21-7-10-24(11-8-21)32-15-12-23(31)17-29/h2-3,5-8,10-11,13-14,18,22-23,28-31H,12,15-17H2,1H3/t18-,22?,23?/m0/s1.
What are the key properties of 4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol?
4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol has a molecular weight of 436.51 g/mol, XLogP of 2.31, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]butane-1,2-diol is sourced from PubChem (CID 174235177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).