[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] acridine-9-carboxylate

C25H16N2O6 — CID 88632344

IUPAC[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] acridine-9-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(OC(=O)c2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C25H16N2O6/c28-21-13-14-22(29)27(21)33-24(30)15-9-11-16(12-10-15)32-25(31)23-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)23/h1-12H,13-14H2
InChIKeyAJFMIKAECLRKQW-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.83
Rot. Bonds4

About [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] acridine-9-carboxylate

[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] acridine-9-carboxylate (PubChem CID 88632344) has the molecular formula C25H16N2O6 and a molecular weight of 440.41 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] acridine-9-carboxylate.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] acridine-9-carboxylate
PubChem CID88632344
Molecular FormulaC25H16N2O6
Molecular Weight440.41 g/mol
Exact Mass440.10
IUPAC Name[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] acridine-9-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(OC(=O)c2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C25H16N2O6/c28-21-13-14-22(29)27(21)33-24(30)15-9-11-16(12-10-15)32-25(31)23-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)23/h1-12H,13-14H2
InChIKeyAJFMIKAECLRKQW-UHFFFAOYSA-N
XLogP3.83
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] acridine-9-carboxylate?
The IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] acridine-9-carboxylate (CID 88632344) is [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] acridine-9-carboxylate.
What is the SMILES notation for [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] acridine-9-carboxylate?
The canonical SMILES for [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] acridine-9-carboxylate is O=C(ON1C(=O)CCC1=O)c1ccc(OC(=O)c2c3ccccc3nc3ccccc23)cc1.
What is the InChIKey of [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] acridine-9-carboxylate?
The InChIKey is AJFMIKAECLRKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O6/c28-21-13-14-22(29)27(21)33-24(30)15-9-11-16(12-10-15)32-25(31)23-17-5-1-3-7-19(17)26-20-8-4-2-6-18(20)23/h1-12H,13-14H2.
What are the key properties of [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] acridine-9-carboxylate?
[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] acridine-9-carboxylate has a molecular weight of 440.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl] acridine-9-carboxylate is sourced from PubChem (CID 88632344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).