3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propane-1,2-diol

C25H23FN2O2 — CID 70553354

IUPAC3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propane-1,2-diol
SMILESOCC(O)Cc1[nH]c(F)nc1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23FN2O2/c26-24-27-22(16-21(30)17-29)23(28-24)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,29-30H,16-17H2,(H,27,28)
InChIKeyZIXDJGWIPQTIKK-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.83
Rot. Bonds7

About 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propane-1,2-diol

3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propane-1,2-diol (PubChem CID 70553354) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propane-1,2-diol
PubChem CID70553354
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propane-1,2-diol
SMILESOCC(O)Cc1[nH]c(F)nc1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23FN2O2/c26-24-27-22(16-21(30)17-29)23(28-24)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,29-30H,16-17H2,(H,27,28)
InChIKeyZIXDJGWIPQTIKK-UHFFFAOYSA-N
XLogP3.83
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propane-1,2-diol?
The IUPAC name of 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propane-1,2-diol (CID 70553354) is 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propane-1,2-diol.
What is the SMILES notation for 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propane-1,2-diol?
The canonical SMILES for 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propane-1,2-diol is OCC(O)Cc1[nH]c(F)nc1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propane-1,2-diol?
The InChIKey is ZIXDJGWIPQTIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c26-24-27-22(16-21(30)17-29)23(28-24)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,29-30H,16-17H2,(H,27,28).
What are the key properties of 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propane-1,2-diol?
3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propane-1,2-diol has a molecular weight of 402.47 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propane-1,2-diol is sourced from PubChem (CID 70553354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).