diethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate

C23H20O5 — CID 21217006

IUPACdiethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)=C(C(=O)OCC)C1=O
InChIInChI=1S/C23H20O5/c1-3-27-22(25)19-17(15-11-7-5-8-12-15)18(16-13-9-6-10-14-16)20(21(19)24)23(26)28-4-2/h5-14H,3-4H2,1-2H3
InChIKeyNNXLNZUJHMDIRE-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.60
Rot. Bonds6

About diethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate

diethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate (PubChem CID 21217006) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is diethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate
PubChem CID21217006
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Namediethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)=C(C(=O)OCC)C1=O
InChIInChI=1S/C23H20O5/c1-3-27-22(25)19-17(15-11-7-5-8-12-15)18(16-13-9-6-10-14-16)20(21(19)24)23(26)28-4-2/h5-14H,3-4H2,1-2H3
InChIKeyNNXLNZUJHMDIRE-UHFFFAOYSA-N
XLogP3.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate (CID 21217006) is diethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate is CCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)=C(C(=O)OCC)C1=O.
What is the InChIKey of diethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate?
The InChIKey is NNXLNZUJHMDIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O5/c1-3-27-22(25)19-17(15-11-7-5-8-12-15)18(16-13-9-6-10-14-16)20(21(19)24)23(26)28-4-2/h5-14H,3-4H2,1-2H3.
What are the key properties of diethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate?
diethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate has a molecular weight of 376.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 21217006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).