2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one

C37H31FN2O2 — CID 137406301

IUPAC2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one
SMILESO=C1C(=Cc2ccc(F)cc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC12CCOCC2
InChIInChI=1S/C37H31FN2O2/c38-32-17-16-27(22-28-24-36(35(28)41)18-20-42-21-19-36)33(23-32)34-25-40(26-39-34)37(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-17,22-23,25-26H,18-21,24H2
InChIKeyMWRVUYJZICRIKA-UHFFFAOYSA-N
MW554.67 g/mol
LogP7.68
Rot. Bonds6

About 2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one

2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one (PubChem CID 137406301) has the molecular formula C37H31FN2O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is 2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one.

Molecular Properties

Compound Name2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one
PubChem CID137406301
Molecular FormulaC37H31FN2O2
Molecular Weight554.67 g/mol
Exact Mass554.24
IUPAC Name2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one
SMILESO=C1C(=Cc2ccc(F)cc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC12CCOCC2
InChIInChI=1S/C37H31FN2O2/c38-32-17-16-27(22-28-24-36(35(28)41)18-20-42-21-19-36)33(23-32)34-25-40(26-39-34)37(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-17,22-23,25-26H,18-21,24H2
InChIKeyMWRVUYJZICRIKA-UHFFFAOYSA-N
XLogP7.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one 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 2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one?
The IUPAC name of 2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one (CID 137406301) is 2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one.
What is the SMILES notation for 2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one?
The canonical SMILES for 2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one is O=C1C(=Cc2ccc(F)cc2-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)CC12CCOCC2.
What is the InChIKey of 2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one?
The InChIKey is MWRVUYJZICRIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN2O2/c38-32-17-16-27(22-28-24-36(35(28)41)18-20-42-21-19-36)33(23-32)34-25-40(26-39-34)37(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-17,22-23,25-26H,18-21,24H2.
What are the key properties of 2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one?
2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one has a molecular weight of 554.67 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-2-(1-tritylimidazol-4-yl)phenyl]methylidene]-7-oxaspiro[3.5]nonan-3-one is sourced from PubChem (CID 137406301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).