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

C25H13F2NO9 — CID 136652753

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

2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid (PubChem CID 136652753) has the molecular formula C25H13F2NO9 and a molecular weight of 509.37 g/mol. Its IUPAC name is 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid.

Molecular Properties

• Compound Name: 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
• PubChem CID: 136652753
• Molecular Formula: C25H13F2NO9
• Molecular Weight: 509.37 g/mol
• Exact Mass: 509.06
• IUPAC Name: 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
• SMILES: O=C(On1c(O)ccc1O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)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(5-12(11)24(33)34)25(35)37-28-21(31)3-4-22(28)32/h1-9,29,31-32H,(H,33,34)
• InChIKey: GQDSYZCTDGZBFE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 159.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.37
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid?

The IUPAC name of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid (CID 136652753) is 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid.

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

The canonical SMILES for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid is O=C(On1c(O)ccc1O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1.

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

The InChIKey is GQDSYZCTDGZBFE-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(5-12(11)24(33)34)25(35)37-28-21(31)3-4-22(28)32/h1-9,29,31-32H,(H,33,34).

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

2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid has a molecular weight of 509.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid is sourced from PubChem (CID 136652753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).