diethyl 3-benzoyloxy-5-phenacylcyclopenta-2,5-diene-1,2-dicarboxylate

C26H24O7 — CID 70937434

IUPACdiethyl 3-benzoyloxy-5-phenacylcyclopenta-2,5-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(CC(=O)c2ccccc2)CC(OC(=O)c2ccccc2)=C1C(=O)OCC
InChIInChI=1S/C26H24O7/c1-3-31-25(29)22-19(15-20(27)17-11-7-5-8-12-17)16-21(23(22)26(30)32-4-2)33-24(28)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3
InChIKeyZSXXZSMOEWMFDQ-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.20
Rot. Bonds9

About diethyl 3-benzoyloxy-5-phenacylcyclopenta-2,5-diene-1,2-dicarboxylate

diethyl 3-benzoyloxy-5-phenacylcyclopenta-2,5-diene-1,2-dicarboxylate (PubChem CID 70937434) has the molecular formula C26H24O7 and a molecular weight of 448.47 g/mol. Its IUPAC name is diethyl 3-benzoyloxy-5-phenacylcyclopenta-2,5-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-benzoyloxy-5-phenacylcyclopenta-2,5-diene-1,2-dicarboxylate
PubChem CID70937434
Molecular FormulaC26H24O7
Molecular Weight448.47 g/mol
Exact Mass448.15
IUPAC Namediethyl 3-benzoyloxy-5-phenacylcyclopenta-2,5-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(CC(=O)c2ccccc2)CC(OC(=O)c2ccccc2)=C1C(=O)OCC
InChIInChI=1S/C26H24O7/c1-3-31-25(29)22-19(15-20(27)17-11-7-5-8-12-17)16-21(23(22)26(30)32-4-2)33-24(28)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3
InChIKeyZSXXZSMOEWMFDQ-UHFFFAOYSA-N
XLogP4.20
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-benzoyloxy-5-phenacylcyclopenta-2,5-diene-1,2-dicarboxylate?
The IUPAC name of diethyl 3-benzoyloxy-5-phenacylcyclopenta-2,5-diene-1,2-dicarboxylate (CID 70937434) is diethyl 3-benzoyloxy-5-phenacylcyclopenta-2,5-diene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3-benzoyloxy-5-phenacylcyclopenta-2,5-diene-1,2-dicarboxylate?
The canonical SMILES for diethyl 3-benzoyloxy-5-phenacylcyclopenta-2,5-diene-1,2-dicarboxylate is CCOC(=O)C1=C(CC(=O)c2ccccc2)CC(OC(=O)c2ccccc2)=C1C(=O)OCC.
What is the InChIKey of diethyl 3-benzoyloxy-5-phenacylcyclopenta-2,5-diene-1,2-dicarboxylate?
The InChIKey is ZSXXZSMOEWMFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O7/c1-3-31-25(29)22-19(15-20(27)17-11-7-5-8-12-17)16-21(23(22)26(30)32-4-2)33-24(28)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3.
What are the key properties of diethyl 3-benzoyloxy-5-phenacylcyclopenta-2,5-diene-1,2-dicarboxylate?
diethyl 3-benzoyloxy-5-phenacylcyclopenta-2,5-diene-1,2-dicarboxylate has a molecular weight of 448.47 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-benzoyloxy-5-phenacylcyclopenta-2,5-diene-1,2-dicarboxylate is sourced from PubChem (CID 70937434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).