Propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C₁₅H₁₆O₅ — CID 2788108

About Propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

Propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 2788108) has the molecular formula C₁₅H₁₆O₅ and a molecular weight of 276.29 g/mol. Its IUPAC name is propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

• Compound Name: Propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
• PubChem CID: 2788108
• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.29 g/mol
• Exact Mass: 276.10
• IUPAC Name: propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
• SMILES: Cc1cc(=O)oc2cc(OCC(=O)OC(C)C)ccc12
• InChI: InChI=1S/C15H16O5/c1-9(2)19-15(17)8-18-11-4-5-12-10(3)6-14(16)20-13(12)7-11/h4-7,9H,8H2,1-3H3
• InChIKey: XHGLKLWRDVVSJA-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	276.29
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?

The IUPAC name of Propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 2788108) is propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

What is the SMILES notation for Propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?

The canonical SMILES for Propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)OC(C)C)ccc12.

What is the InChIKey of Propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?

The InChIKey is XHGLKLWRDVVSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-9(2)19-15(17)8-18-11-4-5-12-10(3)6-14(16)20-13(12)7-11/h4-7,9H,8H2,1-3H3.

What are the key properties of Propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?

Propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 276.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 2788108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2788108 — identifiers, structure, computed properties (public domain)

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