(2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate

C₂₁H₂₂O₄ — CID 126660621

About (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate

(2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate (PubChem CID 126660621) has the molecular formula C₂₁H₂₂O₄ and a molecular weight of 338.40 g/mol. Its IUPAC name is (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate.

Molecular Properties

• Compound Name: (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate
• PubChem CID: 126660621
• Molecular Formula: C₂₁H₂₂O₄
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.15
• IUPAC Name: (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate
• SMILES: C=CCc1cccc(OC(=O)OC(C)(C)C)c1C(=O)c1ccccc1
• InChI: InChI=1S/C21H22O4/c1-5-10-15-13-9-14-17(24-20(23)25-21(2,3)4)18(15)19(22)16-11-7-6-8-12-16/h5-9,11-14H,1,10H2,2-4H3
• InChIKey: WUKLMBQYMYGINT-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.40
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate?

The IUPAC name of (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate (CID 126660621) is (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate.

What is the SMILES notation for (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate?

The canonical SMILES for (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate is C=CCc1cccc(OC(=O)OC(C)(C)C)c1C(=O)c1ccccc1.

What is the InChIKey of (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate?

The InChIKey is WUKLMBQYMYGINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-5-10-15-13-9-14-17(24-20(23)25-21(2,3)4)18(15)19(22)16-11-7-6-8-12-16/h5-9,11-14H,1,10H2,2-4H3.

What are the key properties of (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate?

(2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate has a molecular weight of 338.40 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate is sourced from PubChem (CID 126660621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126660621 — identifiers, structure, computed properties (public domain)

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