3,3-diphenylcyclooctyne;3-hydroxypyrrolidine-2,5-dione

C24H25NO3 — CID 175477527

IUPAC3,3-diphenylcyclooctyne;3-hydroxypyrrolidine-2,5-dione
SMILESC1#CC(c2ccccc2)(c2ccccc2)CCCCC1.O=C1CC(O)C(=O)N1
InChIInChI=1S/C20H20.C4H5NO3/c1-2-10-16-20(17-11-3-1,18-12-6-4-7-13-18)19-14-8-5-9-15-19;6-2-1-3(7)5-4(2)8/h4-9,12-15H,1-3,10,16H2;2,6H,1H2,(H,5,7,8)
InChIKeyNRVAKNHVSHZRDI-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.33
Rot. Bonds2

About 3,3-diphenylcyclooctyne;3-hydroxypyrrolidine-2,5-dione

3,3-diphenylcyclooctyne;3-hydroxypyrrolidine-2,5-dione (PubChem CID 175477527) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3,3-diphenylcyclooctyne;3-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,3-diphenylcyclooctyne;3-hydroxypyrrolidine-2,5-dione
PubChem CID175477527
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name3,3-diphenylcyclooctyne;3-hydroxypyrrolidine-2,5-dione
SMILESC1#CC(c2ccccc2)(c2ccccc2)CCCCC1.O=C1CC(O)C(=O)N1
InChIInChI=1S/C20H20.C4H5NO3/c1-2-10-16-20(17-11-3-1,18-12-6-4-7-13-18)19-14-8-5-9-15-19;6-2-1-3(7)5-4(2)8/h4-9,12-15H,1-3,10,16H2;2,6H,1H2,(H,5,7,8)
InChIKeyNRVAKNHVSHZRDI-UHFFFAOYSA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,3-diphenylcyclooctyne;3-hydroxypyrrolidine-2,5-dione 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 3,3-diphenylcyclooctyne;3-hydroxypyrrolidine-2,5-dione?
The IUPAC name of 3,3-diphenylcyclooctyne;3-hydroxypyrrolidine-2,5-dione (CID 175477527) is 3,3-diphenylcyclooctyne;3-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for 3,3-diphenylcyclooctyne;3-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for 3,3-diphenylcyclooctyne;3-hydroxypyrrolidine-2,5-dione is C1#CC(c2ccccc2)(c2ccccc2)CCCCC1.O=C1CC(O)C(=O)N1.
What is the InChIKey of 3,3-diphenylcyclooctyne;3-hydroxypyrrolidine-2,5-dione?
The InChIKey is NRVAKNHVSHZRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20.C4H5NO3/c1-2-10-16-20(17-11-3-1,18-12-6-4-7-13-18)19-14-8-5-9-15-19;6-2-1-3(7)5-4(2)8/h4-9,12-15H,1-3,10,16H2;2,6H,1H2,(H,5,7,8).
What are the key properties of 3,3-diphenylcyclooctyne;3-hydroxypyrrolidine-2,5-dione?
3,3-diphenylcyclooctyne;3-hydroxypyrrolidine-2,5-dione has a molecular weight of 375.47 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenylcyclooctyne;3-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 175477527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).