ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate

C22H20O5 — CID 22897627

IUPACethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)c2ccccc2)CCC(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C22H20O5/c1-2-27-21(26)22(19(24)16-11-7-4-8-12-16)14-13-17(20(22)25)18(23)15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3
InChIKeyMTDUWUMRUAXQDT-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.28
Rot. Bonds6

About ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate

ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate (PubChem CID 22897627) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate
PubChem CID22897627
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Nameethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)c2ccccc2)CCC(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C22H20O5/c1-2-27-21(26)22(19(24)16-11-7-4-8-12-16)14-13-17(20(22)25)18(23)15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3
InChIKeyMTDUWUMRUAXQDT-UHFFFAOYSA-N
XLogP3.28
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate (CID 22897627) is ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(C(=O)c2ccccc2)CCC(C(=O)c2ccccc2)C1=O.
What is the InChIKey of ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is MTDUWUMRUAXQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5/c1-2-27-21(26)22(19(24)16-11-7-4-8-12-16)14-13-17(20(22)25)18(23)15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3.
What are the key properties of ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate?
ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 22897627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).