5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid

C27H19NO9 — CID 162206719

About 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid

5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 162206719) has the molecular formula C27H19NO9 and a molecular weight of 501.45 g/mol. Its IUPAC name is 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 162206719
• Molecular Formula: C27H19NO9
• Molecular Weight: 501.45 g/mol
• Exact Mass: 501.11
• IUPAC Name: 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid
• SMILES: Cc1cc2c(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3cc(C)c(=O)cc-3oc2cc1O
• InChI: InChI=1S/C27H19NO9/c1-12-7-17-21(10-19(12)29)36-22-11-20(30)13(2)8-18(22)25(17)15-4-3-14(9-16(15)26(33)34)27(35)37-28-23(31)5-6-24(28)32/h3-4,7-11,29H,5-6H2,1-2H3,(H,33,34)
• InChIKey: KLRSXZOCTXMBDU-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.45
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid (CID 162206719) is 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid is Cc1cc2c(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3cc(C)c(=O)cc-3oc2cc1O.

What is the InChIKey of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is KLRSXZOCTXMBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO9/c1-12-7-17-21(10-19(12)29)36-22-11-20(30)13(2)8-18(22)25(17)15-4-3-14(9-16(15)26(33)34)27(35)37-28-23(31)5-6-24(28)32/h3-4,7-11,29H,5-6H2,1-2H3,(H,33,34).

What are the key properties of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid?

5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 501.45 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 162206719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).