4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-pyren-1-ylbutanoic acid

C24H17NO6 — CID 175203167

IUPAC4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-pyren-1-ylbutanoic acid
SMILESO=C(O)CC(C(=O)ON1C(=O)CCC1=O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H17NO6/c26-19-10-11-20(27)25(19)31-24(30)18(12-21(28)29)16-8-6-15-5-4-13-2-1-3-14-7-9-17(16)23(15)22(13)14/h1-9,18H,10-12H2,(H,28,29)
InChIKeyUTGCWHNUADNNGI-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.75
Rot. Bonds5

About 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-pyren-1-ylbutanoic acid

4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-pyren-1-ylbutanoic acid (PubChem CID 175203167) has the molecular formula C24H17NO6 and a molecular weight of 415.40 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-pyren-1-ylbutanoic acid.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-pyren-1-ylbutanoic acid
PubChem CID175203167
Molecular FormulaC24H17NO6
Molecular Weight415.40 g/mol
Exact Mass415.11
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-pyren-1-ylbutanoic acid
SMILESO=C(O)CC(C(=O)ON1C(=O)CCC1=O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H17NO6/c26-19-10-11-20(27)25(19)31-24(30)18(12-21(28)29)16-8-6-15-5-4-13-2-1-3-14-7-9-17(16)23(15)22(13)14/h1-9,18H,10-12H2,(H,28,29)
InChIKeyUTGCWHNUADNNGI-UHFFFAOYSA-N
XLogP3.75
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-pyren-1-ylbutanoic acid?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-pyren-1-ylbutanoic acid (CID 175203167) is 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-pyren-1-ylbutanoic acid.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-pyren-1-ylbutanoic acid?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-pyren-1-ylbutanoic acid is O=C(O)CC(C(=O)ON1C(=O)CCC1=O)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-pyren-1-ylbutanoic acid?
The InChIKey is UTGCWHNUADNNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO6/c26-19-10-11-20(27)25(19)31-24(30)18(12-21(28)29)16-8-6-15-5-4-13-2-1-3-14-7-9-17(16)23(15)22(13)14/h1-9,18H,10-12H2,(H,28,29).
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-pyren-1-ylbutanoic acid?
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-pyren-1-ylbutanoic acid has a molecular weight of 415.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-pyren-1-ylbutanoic acid is sourced from PubChem (CID 175203167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).