2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

C22H25N3O6 — CID 151077909

IUPAC2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESC[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCC(CO)(CO)CO)cc2)on1
InChIInChI=1S/C22H25N3O6/c1-16(29)21-23-8-9-25(21)11-18-10-20(31-24-18)7-4-17-2-5-19(6-3-17)30-15-22(12-26,13-27)14-28/h2-3,5-6,8-10,16,26-29H,11-15H2,1H3/t16-/m0/s1
InChIKeyMJMRABLYRDMBHB-INIZCTEOSA-N
MW427.46 g/mol
LogP0.71
Rot. Bonds9

About 2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 151077909) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID151077909
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESC[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCC(CO)(CO)CO)cc2)on1
InChIInChI=1S/C22H25N3O6/c1-16(29)21-23-8-9-25(21)11-18-10-20(31-24-18)7-4-17-2-5-19(6-3-17)30-15-22(12-26,13-27)14-28/h2-3,5-6,8-10,16,26-29H,11-15H2,1H3/t16-/m0/s1
InChIKeyMJMRABLYRDMBHB-INIZCTEOSA-N
XLogP0.71
TPSA134.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 151077909) is 2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCC(CO)(CO)CO)cc2)on1.
What is the InChIKey of 2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is MJMRABLYRDMBHB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-16(29)21-23-8-9-25(21)11-18-10-20(31-24-18)7-4-17-2-5-19(6-3-17)30-15-22(12-26,13-27)14-28/h2-3,5-6,8-10,16,26-29H,11-15H2,1H3/t16-/m0/s1.
What are the key properties of 2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 427.46 g/mol, XLogP of 0.71, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 151077909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).