4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid

C25H13F2NO9 — CID 100966249

About 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid

4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid (PubChem CID 100966249) has the molecular formula C25H13F2NO9 and a molecular weight of 509.37 g/mol. Its IUPAC name is 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid.

Molecular Properties

• Compound Name: 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid
• PubChem CID: 100966249
• Molecular Formula: C25H13F2NO9
• Molecular Weight: 509.37 g/mol
• Exact Mass: 509.06
• IUPAC Name: 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid
• SMILES: O=C(O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)ON2C(=O)CCC2=O)c1
• InChI: InChI=1S/C25H13F2NO9/c26-15-6-13-19(8-17(15)29)36-20-9-18(30)16(27)7-14(20)23(13)11-2-1-10(24(33)34)5-12(11)25(35)37-28-21(31)3-4-22(28)32/h1-2,5-9,29H,3-4H2,(H,33,34)
• InChIKey: LDCWKBVGRGRABU-UHFFFAOYSA-N
• XLogP: 3.47
• 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	509.37
LogP ≤ 5	3.47
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 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid?

The IUPAC name of 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid (CID 100966249) is 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid.

What is the SMILES notation for 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid?

The canonical SMILES for 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid is O=C(O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)ON2C(=O)CCC2=O)c1.

What is the InChIKey of 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid?

The InChIKey is LDCWKBVGRGRABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F2NO9/c26-15-6-13-19(8-17(15)29)36-20-9-18(30)16(27)7-14(20)23(13)11-2-1-10(24(33)34)5-12(11)25(35)37-28-21(31)3-4-22(28)32/h1-2,5-9,29H,3-4H2,(H,33,34).

What are the key properties of 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid?

4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid has a molecular weight of 509.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid is sourced from PubChem (CID 100966249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).