2-[2-[5-[(3-carbamoylphenyl)methoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid

C30H24N4O9 — CID 129072092

About 2-[2-[5-[(3-carbamoylphenyl)methoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid

2-[2-[5-[(3-carbamoylphenyl)methoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid (PubChem CID 129072092) has the molecular formula C30H24N4O9 and a molecular weight of 584.54 g/mol. Its IUPAC name is 2-[2-[5-[(3-carbamoylphenyl)methoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[(3-carbamoylphenyl)methoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid
• PubChem CID: 129072092
• Molecular Formula: C30H24N4O9
• Molecular Weight: 584.54 g/mol
• Exact Mass: 584.15
• IUPAC Name: 2-[2-[5-[(3-carbamoylphenyl)methoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid
• SMILES: NC(=O)c1cccc(COc2ccc3oc(C(=O)CC(CCn4nnc5ccccc5c4=O)(C(=O)O)C(=O)O)cc3c2)c1
• InChI: InChI=1S/C30H24N4O9/c31-26(36)18-5-3-4-17(12-18)16-42-20-8-9-24-19(13-20)14-25(43-24)23(35)15-30(28(38)39,29(40)41)10-11-34-27(37)21-6-1-2-7-22(21)32-33-34/h1-9,12-14H,10-11,15-16H2,(H2,31,36)(H,38,39)(H,40,41)
• InChIKey: AUMFTCKBHDKJND-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 204.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.54
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(3-carbamoylphenyl)methoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid?

The IUPAC name of 2-[2-[5-[(3-carbamoylphenyl)methoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid (CID 129072092) is 2-[2-[5-[(3-carbamoylphenyl)methoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid.

What is the SMILES notation for 2-[2-[5-[(3-carbamoylphenyl)methoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid?

The canonical SMILES for 2-[2-[5-[(3-carbamoylphenyl)methoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid is NC(=O)c1cccc(COc2ccc3oc(C(=O)CC(CCn4nnc5ccccc5c4=O)(C(=O)O)C(=O)O)cc3c2)c1.

What is the InChIKey of 2-[2-[5-[(3-carbamoylphenyl)methoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid?

The InChIKey is AUMFTCKBHDKJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O9/c31-26(36)18-5-3-4-17(12-18)16-42-20-8-9-24-19(13-20)14-25(43-24)23(35)15-30(28(38)39,29(40)41)10-11-34-27(37)21-6-1-2-7-22(21)32-33-34/h1-9,12-14H,10-11,15-16H2,(H2,31,36)(H,38,39)(H,40,41).

What are the key properties of 2-[2-[5-[(3-carbamoylphenyl)methoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid?

2-[2-[5-[(3-carbamoylphenyl)methoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid has a molecular weight of 584.54 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[(3-carbamoylphenyl)methoxy]-1-benzofuran-2-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid is sourced from PubChem (CID 129072092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).