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

C25H13F2NO9 — CID 58720805

IUPAC2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1
InChIInChI=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/h1-2,5-9,29H,3-4H2,(H,33,34)
InChIKeyRPOLNGNGJOEMSR-UHFFFAOYSA-N
MW509.37 g/mol
LogP3.47
Rot. Bonds4

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

2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid (PubChem CID 58720805) 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-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid
PubChem CID58720805
Molecular FormulaC25H13F2NO9
Molecular Weight509.37 g/mol
Exact Mass509.06
IUPAC Name2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1
InChIInChI=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/h1-2,5-9,29H,3-4H2,(H,33,34)
InChIKeyRPOLNGNGJOEMSR-UHFFFAOYSA-N
XLogP3.47
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid?
The IUPAC name of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid (CID 58720805) is 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid.
What is the SMILES notation for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid?
The canonical SMILES for 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid is O=C(ON1C(=O)CCC1=O)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-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid?
The InChIKey is RPOLNGNGJOEMSR-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/h1-2,5-9,29H,3-4H2,(H,33,34).
What are the key properties of 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid?
2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(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 2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoic acid is sourced from PubChem (CID 58720805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).