Benorylate

C₁₇H₁₅NO₅ — CID 21102

About Benorylate

Benorylate (PubChem CID 21102) has the molecular formula C₁₇H₁₅NO₅ and a molecular weight of 313.31 g/mol. Its IUPAC name is (4-acetamidophenyl) 2-acetyloxybenzoate.

Molecular Properties

• Compound Name: Benorylate
• PubChem CID: 21102
• Molecular Formula: C₁₇H₁₅NO₅
• Molecular Weight: 313.31 g/mol
• Exact Mass: 313.10
• IUPAC Name: (4-acetamidophenyl) 2-acetyloxybenzoate
• SMILES: CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1
• InChI: InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)
• InChIKey: FEJKLNWAOXSSNR-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.31
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Benorylate?

The IUPAC name of Benorylate (CID 21102) is (4-acetamidophenyl) 2-acetyloxybenzoate.

What is the SMILES notation for Benorylate?

The canonical SMILES for Benorylate is CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1.

What is the InChIKey of Benorylate?

The InChIKey is FEJKLNWAOXSSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19).

What are the key properties of Benorylate?

Benorylate has a molecular weight of 313.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Benorylate is sourced from PubChem (CID 21102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 21102 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 310 — approved-drug record (CC BY-SA 4.0)

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