diethyl (4Z)-4-benzylidene-5,5-dimethyl-2-phenyloxolane-3,3-dicarboxylate

C25H28O5 — CID 10835291

IUPACdiethyl (4Z)-4-benzylidene-5,5-dimethyl-2-phenyloxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)/C(=C/c2ccccc2)C(C)(C)OC1c1ccccc1
InChIInChI=1S/C25H28O5/c1-5-28-22(26)25(23(27)29-6-2)20(17-18-13-9-7-10-14-18)24(3,4)30-21(25)19-15-11-8-12-16-19/h7-17,21H,5-6H2,1-4H3/b20-17+
InChIKeyBVBWLRHISZHLCA-LVZFUZTISA-N
MW408.49 g/mol
LogP4.73
Rot. Bonds6

About diethyl (4Z)-4-benzylidene-5,5-dimethyl-2-phenyloxolane-3,3-dicarboxylate

diethyl (4Z)-4-benzylidene-5,5-dimethyl-2-phenyloxolane-3,3-dicarboxylate (PubChem CID 10835291) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is diethyl (4Z)-4-benzylidene-5,5-dimethyl-2-phenyloxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (4Z)-4-benzylidene-5,5-dimethyl-2-phenyloxolane-3,3-dicarboxylate
PubChem CID10835291
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Namediethyl (4Z)-4-benzylidene-5,5-dimethyl-2-phenyloxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)/C(=C/c2ccccc2)C(C)(C)OC1c1ccccc1
InChIInChI=1S/C25H28O5/c1-5-28-22(26)25(23(27)29-6-2)20(17-18-13-9-7-10-14-18)24(3,4)30-21(25)19-15-11-8-12-16-19/h7-17,21H,5-6H2,1-4H3/b20-17+
InChIKeyBVBWLRHISZHLCA-LVZFUZTISA-N
XLogP4.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (4Z)-4-benzylidene-5,5-dimethyl-2-phenyloxolane-3,3-dicarboxylate 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 diethyl (4Z)-4-benzylidene-5,5-dimethyl-2-phenyloxolane-3,3-dicarboxylate?
The IUPAC name of diethyl (4Z)-4-benzylidene-5,5-dimethyl-2-phenyloxolane-3,3-dicarboxylate (CID 10835291) is diethyl (4Z)-4-benzylidene-5,5-dimethyl-2-phenyloxolane-3,3-dicarboxylate.
What is the SMILES notation for diethyl (4Z)-4-benzylidene-5,5-dimethyl-2-phenyloxolane-3,3-dicarboxylate?
The canonical SMILES for diethyl (4Z)-4-benzylidene-5,5-dimethyl-2-phenyloxolane-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)/C(=C/c2ccccc2)C(C)(C)OC1c1ccccc1.
What is the InChIKey of diethyl (4Z)-4-benzylidene-5,5-dimethyl-2-phenyloxolane-3,3-dicarboxylate?
The InChIKey is BVBWLRHISZHLCA-LVZFUZTISA-N. The full InChI is InChI=1S/C25H28O5/c1-5-28-22(26)25(23(27)29-6-2)20(17-18-13-9-7-10-14-18)24(3,4)30-21(25)19-15-11-8-12-16-19/h7-17,21H,5-6H2,1-4H3/b20-17+.
What are the key properties of diethyl (4Z)-4-benzylidene-5,5-dimethyl-2-phenyloxolane-3,3-dicarboxylate?
diethyl (4Z)-4-benzylidene-5,5-dimethyl-2-phenyloxolane-3,3-dicarboxylate has a molecular weight of 408.49 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4Z)-4-benzylidene-5,5-dimethyl-2-phenyloxolane-3,3-dicarboxylate is sourced from PubChem (CID 10835291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).