4-[5-(2,1,3-benzoxadiazol-5-ylmethoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid

C28H21N5O7 — CID 118585846

About 4-[5-(2,1,3-benzoxadiazol-5-ylmethoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid

4-[5-(2,1,3-benzoxadiazol-5-ylmethoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid (PubChem CID 118585846) has the molecular formula C28H21N5O7 and a molecular weight of 539.50 g/mol. Its IUPAC name is 4-[5-(2,1,3-benzoxadiazol-5-ylmethoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-(2,1,3-benzoxadiazol-5-ylmethoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
• PubChem CID: 118585846
• Molecular Formula: C28H21N5O7
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.14
• IUPAC Name: 4-[5-(2,1,3-benzoxadiazol-5-ylmethoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
• SMILES: O=C(CC(CCn1nnc2ccccc2c1=O)C(=O)O)c1cc2cc(OCc3ccc4nonc4c3)ccc2o1
• InChI: InChI=1S/C28H21N5O7/c34-24(13-17(28(36)37)9-10-33-27(35)20-3-1-2-4-21(20)29-32-33)26-14-18-12-19(6-8-25(18)39-26)38-15-16-5-7-22-23(11-16)31-40-30-22/h1-8,11-12,14,17H,9-10,13,15H2,(H,36,37)
• InChIKey: KLILPHBHZJZBIM-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 163.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,1,3-benzoxadiazol-5-ylmethoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid?

The IUPAC name of 4-[5-(2,1,3-benzoxadiazol-5-ylmethoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid (CID 118585846) is 4-[5-(2,1,3-benzoxadiazol-5-ylmethoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid.

What is the SMILES notation for 4-[5-(2,1,3-benzoxadiazol-5-ylmethoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid?

The canonical SMILES for 4-[5-(2,1,3-benzoxadiazol-5-ylmethoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid is O=C(CC(CCn1nnc2ccccc2c1=O)C(=O)O)c1cc2cc(OCc3ccc4nonc4c3)ccc2o1.

What is the InChIKey of 4-[5-(2,1,3-benzoxadiazol-5-ylmethoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid?

The InChIKey is KLILPHBHZJZBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O7/c34-24(13-17(28(36)37)9-10-33-27(35)20-3-1-2-4-21(20)29-32-33)26-14-18-12-19(6-8-25(18)39-26)38-15-16-5-7-22-23(11-16)31-40-30-22/h1-8,11-12,14,17H,9-10,13,15H2,(H,36,37).

What are the key properties of 4-[5-(2,1,3-benzoxadiazol-5-ylmethoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid?

4-[5-(2,1,3-benzoxadiazol-5-ylmethoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid has a molecular weight of 539.50 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2,1,3-benzoxadiazol-5-ylmethoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid is sourced from PubChem (CID 118585846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).