Ethyl biscoumacetate

C₂₂H₁₆O₈ — CID 54685524

About Ethyl biscoumacetate

Ethyl biscoumacetate (PubChem CID 54685524) has the molecular formula C₂₂H₁₆O₈ and a molecular weight of 408.36 g/mol. Its IUPAC name is ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate.

Molecular Properties

• Compound Name: Ethyl biscoumacetate
• PubChem CID: 54685524
• Molecular Formula: C₂₂H₁₆O₈
• Molecular Weight: 408.36 g/mol
• Exact Mass: 408.08
• IUPAC Name: ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate
• SMILES: CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
• InChI: InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3
• InChIKey: JCLHQFUTFHUXNN-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 127.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.36
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl biscoumacetate?

The IUPAC name of Ethyl biscoumacetate (CID 54685524) is ethyl 2,2-bis(4-hydroxy-2-oxochromen-3-yl)acetate.

What is the SMILES notation for Ethyl biscoumacetate?

The canonical SMILES for Ethyl biscoumacetate is CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O.

What is the InChIKey of Ethyl biscoumacetate?

The InChIKey is JCLHQFUTFHUXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3.

What are the key properties of Ethyl biscoumacetate?

Ethyl biscoumacetate has a molecular weight of 408.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl biscoumacetate is sourced from PubChem (CID 54685524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54685524 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1091 — approved-drug record (CC BY-SA 4.0)

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