3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl acetate

C27H25FN2O2 — CID 70556017

IUPAC3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl acetate
SMILESCC(=O)OCCCc1[nH]c(F)nc1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25FN2O2/c1-20(31)32-19-11-18-24-25(30-26(28)29-24)27(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-10,12-17H,11,18-19H2,1H3,(H,29,30)
InChIKeyXHUWULKEUDLSIE-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.43
Rot. Bonds8

About 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl acetate

3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl acetate (PubChem CID 70556017) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl acetate.

Molecular Properties

Compound Name3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl acetate
PubChem CID70556017
Molecular FormulaC27H25FN2O2
Molecular Weight428.51 g/mol
Exact Mass428.19
IUPAC Name3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl acetate
SMILESCC(=O)OCCCc1[nH]c(F)nc1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25FN2O2/c1-20(31)32-19-11-18-24-25(30-26(28)29-24)27(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-10,12-17H,11,18-19H2,1H3,(H,29,30)
InChIKeyXHUWULKEUDLSIE-UHFFFAOYSA-N
XLogP5.43
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)propyl acetate?
The IUPAC name of 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl acetate (CID 70556017) is 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl acetate.
What is the SMILES notation for 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl acetate?
The canonical SMILES for 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl acetate is CC(=O)OCCCc1[nH]c(F)nc1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl acetate?
The InChIKey is XHUWULKEUDLSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2/c1-20(31)32-19-11-18-24-25(30-26(28)29-24)27(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-10,12-17H,11,18-19H2,1H3,(H,29,30).
What are the key properties of 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl acetate?
3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propyl acetate has a molecular weight of 428.51 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 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)propyl acetate is sourced from PubChem (CID 70556017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).