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'}

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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).