Ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate

C₃₃H₃₄N₂O₉ — CID 152940275

About Ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate

Ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate (PubChem CID 152940275) has the molecular formula C₃₃H₃₄N₂O₉ and a molecular weight of 602.64 g/mol. Its IUPAC name is ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate.

Molecular Properties

• Compound Name: Ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate
• PubChem CID: 152940275
• Molecular Formula: C₃₃H₃₄N₂O₉
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.23
• IUPAC Name: ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate
• SMILES: CCOC(=O)C(CCCCN)NC(=O)c1ccc2c(c1)C(=O)OC2(c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1
• InChI: InChI=1S/C33H34N2O9/c1-4-41-32(40)29(7-5-6-18-34)35-30(38)22-8-17-28-27(19-22)31(39)44-33(28,23-9-13-25(14-10-23)42-20(2)36)24-11-15-26(16-12-24)43-21(3)37/h8-17,19,29H,4-7,18,34H2,1-3H3,(H,35,38)
• InChIKey: UMRBNESUAJXRDG-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 160.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate?

The IUPAC name of Ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate (CID 152940275) is ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate.

What is the SMILES notation for Ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate?

The canonical SMILES for Ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate is CCOC(=O)C(CCCCN)NC(=O)c1ccc2c(c1)C(=O)OC2(c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1.

What is the InChIKey of Ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate?

The InChIKey is UMRBNESUAJXRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O9/c1-4-41-32(40)29(7-5-6-18-34)35-30(38)22-8-17-28-27(19-22)31(39)44-33(28,23-9-13-25(14-10-23)42-20(2)36)24-11-15-26(16-12-24)43-21(3)37/h8-17,19,29H,4-7,18,34H2,1-3H3,(H,35,38).

What are the key properties of Ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate?

Ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate has a molecular weight of 602.64 g/mol, XLogP of 3.79, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 6-amino-2-[[1,1-bis(4-acetyloxyphenyl)-3-oxo-2-benzofuran-5-carbonyl]amino]hexanoate is sourced from PubChem (CID 152940275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152940275 — identifiers, structure, computed properties (public domain)

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