[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C₂₁H₁₈FNO₆ — CID 7844131

About [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 7844131) has the molecular formula C₂₁H₁₈FNO₆ and a molecular weight of 399.37 g/mol. Its IUPAC name is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

• Compound Name: [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
• PubChem CID: 7844131
• Molecular Formula: C₂₁H₁₈FNO₆
• Molecular Weight: 399.37 g/mol
• Exact Mass: 399.11
• IUPAC Name: [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
• SMILES: Cc1cc(=O)oc2cc(OCC(=O)O[C@H](C)C(=O)Nc3ccccc3F)ccc12
• InChI: InChI=1S/C21H18FNO6/c1-12-9-19(24)29-18-10-14(7-8-15(12)18)27-11-20(25)28-13(2)21(26)23-17-6-4-3-5-16(17)22/h3-10,13H,11H2,1-2H3,(H,23,26)/t13-/m1/s1
• InChIKey: KNKNYCRHMPHRJT-CYBMUJFWSA-N
• XLogP: 3.19
• TPSA: 94.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.37
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?

The IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 7844131) is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

What is the SMILES notation for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?

The canonical SMILES for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)O[C@H](C)C(=O)Nc3ccccc3F)ccc12.

What is the InChIKey of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?

The InChIKey is KNKNYCRHMPHRJT-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18FNO6/c1-12-9-19(24)29-18-10-14(7-8-15(12)18)27-11-20(25)28-13(2)21(26)23-17-6-4-3-5-16(17)22/h3-10,13H,11H2,1-2H3,(H,23,26)/t13-/m1/s1.

What are the key properties of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 399.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 7844131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7844131 — identifiers, structure, computed properties (public domain)

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