[2-oxo-2-[2-[2-[4-[(2-propanoyloxyacetyl)amino]benzoyl]oxyacetyl]oxyethoxy]ethyl] 4-(2-oxo-3-propanoyloxypropyl)benzoate

C31H33NO14 — CID 159799751

About [2-oxo-2-[2-[2-[4-[(2-propanoyloxyacetyl)amino]benzoyl]oxyacetyl]oxyethoxy]ethyl] 4-(2-oxo-3-propanoyloxypropyl)benzoate

[2-oxo-2-[2-[2-[4-[(2-propanoyloxyacetyl)amino]benzoyl]oxyacetyl]oxyethoxy]ethyl] 4-(2-oxo-3-propanoyloxypropyl)benzoate (PubChem CID 159799751) has the molecular formula C31H33NO14 and a molecular weight of 643.60 g/mol. Its IUPAC name is [2-oxo-2-[2-[2-[4-[(2-propanoyloxyacetyl)amino]benzoyl]oxyacetyl]oxyethoxy]ethyl] 4-(2-oxo-3-propanoyloxypropyl)benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-[2-[2-[4-[(2-propanoyloxyacetyl)amino]benzoyl]oxyacetyl]oxyethoxy]ethyl] 4-(2-oxo-3-propanoyloxypropyl)benzoate
• PubChem CID: 159799751
• Molecular Formula: C31H33NO14
• Molecular Weight: 643.60 g/mol
• Exact Mass: 643.19
• IUPAC Name: [2-oxo-2-[2-[2-[4-[(2-propanoyloxyacetyl)amino]benzoyl]oxyacetyl]oxyethoxy]ethyl] 4-(2-oxo-3-propanoyloxypropyl)benzoate
• SMILES: CCC(=O)OCC(=O)Cc1ccc(C(=O)OCC(=O)OCCOC(=O)COC(=O)c2ccc(NC(=O)COC(=O)CC)cc2)cc1
• InChI: InChI=1S/C31H33NO14/c1-3-26(35)43-16-24(33)15-20-5-7-21(8-6-20)30(39)45-18-28(37)41-13-14-42-29(38)19-46-31(40)22-9-11-23(12-10-22)32-25(34)17-44-27(36)4-2/h5-12H,3-4,13-19H2,1-2H3,(H,32,34)
• InChIKey: SVFYOFQIAWYWQS-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 203.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.60
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-[2-[4-[(2-propanoyloxyacetyl)amino]benzoyl]oxyacetyl]oxyethoxy]ethyl] 4-(2-oxo-3-propanoyloxypropyl)benzoate?

The IUPAC name of [2-oxo-2-[2-[2-[4-[(2-propanoyloxyacetyl)amino]benzoyl]oxyacetyl]oxyethoxy]ethyl] 4-(2-oxo-3-propanoyloxypropyl)benzoate (CID 159799751) is [2-oxo-2-[2-[2-[4-[(2-propanoyloxyacetyl)amino]benzoyl]oxyacetyl]oxyethoxy]ethyl] 4-(2-oxo-3-propanoyloxypropyl)benzoate.

What is the SMILES notation for [2-oxo-2-[2-[2-[4-[(2-propanoyloxyacetyl)amino]benzoyl]oxyacetyl]oxyethoxy]ethyl] 4-(2-oxo-3-propanoyloxypropyl)benzoate?

The canonical SMILES for [2-oxo-2-[2-[2-[4-[(2-propanoyloxyacetyl)amino]benzoyl]oxyacetyl]oxyethoxy]ethyl] 4-(2-oxo-3-propanoyloxypropyl)benzoate is CCC(=O)OCC(=O)Cc1ccc(C(=O)OCC(=O)OCCOC(=O)COC(=O)c2ccc(NC(=O)COC(=O)CC)cc2)cc1.

What is the InChIKey of [2-oxo-2-[2-[2-[4-[(2-propanoyloxyacetyl)amino]benzoyl]oxyacetyl]oxyethoxy]ethyl] 4-(2-oxo-3-propanoyloxypropyl)benzoate?

The InChIKey is SVFYOFQIAWYWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO14/c1-3-26(35)43-16-24(33)15-20-5-7-21(8-6-20)30(39)45-18-28(37)41-13-14-42-29(38)19-46-31(40)22-9-11-23(12-10-22)32-25(34)17-44-27(36)4-2/h5-12H,3-4,13-19H2,1-2H3,(H,32,34).

What are the key properties of [2-oxo-2-[2-[2-[4-[(2-propanoyloxyacetyl)amino]benzoyl]oxyacetyl]oxyethoxy]ethyl] 4-(2-oxo-3-propanoyloxypropyl)benzoate?

[2-oxo-2-[2-[2-[4-[(2-propanoyloxyacetyl)amino]benzoyl]oxyacetyl]oxyethoxy]ethyl] 4-(2-oxo-3-propanoyloxypropyl)benzoate has a molecular weight of 643.60 g/mol, XLogP of 1.74, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[2-[2-[4-[(2-propanoyloxyacetyl)amino]benzoyl]oxyacetyl]oxyethoxy]ethyl] 4-(2-oxo-3-propanoyloxypropyl)benzoate is sourced from PubChem (CID 159799751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).