ethyl 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanoate

C27H25FN2O2 — CID 70552582

IUPACethyl 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanoate
SMILESCCOC(=O)CCc1[nH]c(F)nc1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25FN2O2/c1-2-32-24(31)19-18-23-25(30-26(28)29-23)27(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17H,2,18-19H2,1H3,(H,29,30)
InChIKeyYSNBBDCSHUCXHV-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.43
Rot. Bonds8

About ethyl 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanoate

ethyl 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanoate (PubChem CID 70552582) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanoate
PubChem CID70552582
Molecular FormulaC27H25FN2O2
Molecular Weight428.51 g/mol
Exact Mass428.19
IUPAC Nameethyl 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanoate
SMILESCCOC(=O)CCc1[nH]c(F)nc1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25FN2O2/c1-2-32-24(31)19-18-23-25(30-26(28)29-23)27(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17H,2,18-19H2,1H3,(H,29,30)
InChIKeyYSNBBDCSHUCXHV-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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ethyl 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanoate?
The IUPAC name of ethyl 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanoate (CID 70552582) is ethyl 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanoate.
What is the SMILES notation for ethyl 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanoate?
The canonical SMILES for ethyl 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanoate is CCOC(=O)CCc1[nH]c(F)nc1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanoate?
The InChIKey is YSNBBDCSHUCXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2/c1-2-32-24(31)19-18-23-25(30-26(28)29-23)27(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17H,2,18-19H2,1H3,(H,29,30).
What are the key properties of ethyl 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanoate?
ethyl 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanoate 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 ethyl 3-(2-fluoro-4-trityl-1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 70552582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).