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

C21H16O5 — CID 2825971

IUPACdimethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)=C(C(=O)OC)C1=O
InChIInChI=1S/C21H16O5/c1-25-20(23)17-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)18(19(17)22)21(24)26-2/h3-12H,1-2H3
InChIKeyNTXFYWYVVGMAGT-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.82
Rot. Bonds4

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

dimethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate (PubChem CID 2825971) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is dimethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate
PubChem CID2825971
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Namedimethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C(c2ccccc2)=C(C(=O)OC)C1=O
InChIInChI=1S/C21H16O5/c1-25-20(23)17-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)18(19(17)22)21(24)26-2/h3-12H,1-2H3
InChIKeyNTXFYWYVVGMAGT-UHFFFAOYSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.82
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 dimethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate (CID 2825971) is dimethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate is COC(=O)C1=C(c2ccccc2)C(c2ccccc2)=C(C(=O)OC)C1=O.
What is the InChIKey of dimethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate?
The InChIKey is NTXFYWYVVGMAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5/c1-25-20(23)17-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)18(19(17)22)21(24)26-2/h3-12H,1-2H3.
What are the key properties of dimethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate?
dimethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate has a molecular weight of 348.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-oxo-4,5-diphenylcyclopenta-3,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 2825971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).