4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid

C50H30N2O16 — CID 172641401

IUPAC4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(-c2c3ccc(=O)cc-3oc3ccccc23)c(C(=O)O)c1.O=C(ON1C(=O)CCC1=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3ccccc23)c1
InChIInChI=1S/2C25H15NO8/c27-14-6-8-17-20(12-14)33-19-4-2-1-3-16(19)23(17)18-11-13(5-7-15(18)24(30)31)25(32)34-26-21(28)9-10-22(26)29;27-14-6-8-17-20(12-14)33-19-4-2-1-3-16(19)23(17)15-7-5-13(11-18(15)24(30)31)25(32)34-26-21(28)9-10-22(26)29/h2*1-8,11-12H,9-10H2,(H,30,31)
InChIKeyXJKSOKPYPGQARR-UHFFFAOYSA-N
MW914.79 g/mol
LogP6.97
Rot. Bonds8

About 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid

4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid (PubChem CID 172641401) has the molecular formula C50H30N2O16 and a molecular weight of 914.79 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid
PubChem CID172641401
Molecular FormulaC50H30N2O16
Molecular Weight914.79 g/mol
Exact Mass914.16
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(-c2c3ccc(=O)cc-3oc3ccccc23)c(C(=O)O)c1.O=C(ON1C(=O)CCC1=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3ccccc23)c1
InChIInChI=1S/2C25H15NO8/c27-14-6-8-17-20(12-14)33-19-4-2-1-3-16(19)23(17)18-11-13(5-7-15(18)24(30)31)25(32)34-26-21(28)9-10-22(26)29;27-14-6-8-17-20(12-14)33-19-4-2-1-3-16(19)23(17)15-7-5-13(11-18(15)24(30)31)25(32)34-26-21(28)9-10-22(26)29/h2*1-8,11-12H,9-10H2,(H,30,31)
InChIKeyXJKSOKPYPGQARR-UHFFFAOYSA-N
XLogP6.97
TPSA262.38 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.79
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 91827751
5-acetyl-2-(3-oxoxanthen-9-yl)benzoic acid;ethane;methanol
CID 145053432
5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-(3-hydroxy-6-oxoxanthen-9-yl)hepta-2,4,6-trienoic acid
CID 146681267
5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid
CID 162206719
(2,5-dioxopyrrolidin-1-yl) dibenzofuran-2-carboxylate
CID 145370236
5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 86291510
9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate
CID 101053917
[9-[4-(benzylcarbamoyl)-2-carboxyphenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium;bis(2,5-dioxopyrrolidin-1-yl) carbonate;carbon dioxide;[9-[2-carboxy-4-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylcarbamoyl]phenyl]-6-(methylaminomethyl)xanthen-3-ylidene]-dimethylazanium
CID 158596003
[9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride
CID 135955112
(2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 158871908
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
CID 4061206
5-(4,5-dioxopentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;oxaldehydic acid;dihydrate
CID 158491843

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid (CID 172641401) is 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid is O=C(ON1C(=O)CCC1=O)c1ccc(-c2c3ccc(=O)cc-3oc3ccccc23)c(C(=O)O)c1.O=C(ON1C(=O)CCC1=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3ccccc23)c1.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid?
The InChIKey is XJKSOKPYPGQARR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H15NO8/c27-14-6-8-17-20(12-14)33-19-4-2-1-3-16(19)23(17)18-11-13(5-7-15(18)24(30)31)25(32)34-26-21(28)9-10-22(26)29;27-14-6-8-17-20(12-14)33-19-4-2-1-3-16(19)23(17)15-7-5-13(11-18(15)24(30)31)25(32)34-26-21(28)9-10-22(26)29/h2*1-8,11-12H,9-10H2,(H,30,31).
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid?
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid has a molecular weight of 914.79 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 172641401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).