5-[[(E)-(2-boronophenyl)methylideneamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C28H19BN2O8 — CID 89141435

About 5-[[(E)-(2-boronophenyl)methylideneamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[(E)-(2-boronophenyl)methylideneamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 89141435) has the molecular formula C28H19BN2O8 and a molecular weight of 522.28 g/mol. Its IUPAC name is 5-[[(E)-(2-boronophenyl)methylideneamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[(E)-(2-boronophenyl)methylideneamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 89141435
• Molecular Formula: C28H19BN2O8
• Molecular Weight: 522.28 g/mol
• Exact Mass: 522.12
• IUPAC Name: 5-[[(E)-(2-boronophenyl)methylideneamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: O=C(N/N=C/c1ccccc1B(O)O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
• InChI: InChI=1S/C28H19BN2O8/c32-17-6-9-20-24(12-17)39-25-13-18(33)7-10-21(25)26(20)19-8-5-15(11-22(19)28(35)36)27(34)31-30-14-16-3-1-2-4-23(16)29(37)38/h1-14,32,37-38H,(H,31,34)(H,35,36)/b30-14+
• InChIKey: QPUVSPLLDGZINH-AMVVHIIESA-N
• XLogP: 2.41
• TPSA: 169.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.28
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-(2-boronophenyl)methylideneamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[(E)-(2-boronophenyl)methylideneamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 89141435) is 5-[[(E)-(2-boronophenyl)methylideneamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[(E)-(2-boronophenyl)methylideneamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[(E)-(2-boronophenyl)methylideneamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(N/N=C/c1ccccc1B(O)O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.

What is the InChIKey of 5-[[(E)-(2-boronophenyl)methylideneamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is QPUVSPLLDGZINH-AMVVHIIESA-N. The full InChI is InChI=1S/C28H19BN2O8/c32-17-6-9-20-24(12-17)39-25-13-18(33)7-10-21(25)26(20)19-8-5-15(11-22(19)28(35)36)27(34)31-30-14-16-3-1-2-4-23(16)29(37)38/h1-14,32,37-38H,(H,31,34)(H,35,36)/b30-14+.

What are the key properties of 5-[[(E)-(2-boronophenyl)methylideneamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[[(E)-(2-boronophenyl)methylideneamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 522.28 g/mol, XLogP of 2.41, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(E)-(2-boronophenyl)methylideneamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 89141435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).