(2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C32H30N2O10 — CID 158871908

About (2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

(2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 158871908) has the molecular formula C32H30N2O10 and a molecular weight of 602.60 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 158871908
• Molecular Formula: C32H30N2O10
• Molecular Weight: 602.60 g/mol
• Exact Mass: 602.19
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
• InChI: InChI=1S/C20H12O5.C12H18N2O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;1-9(15)13-8-4-2-3-5-12(18)19-14-10(16)6-7-11(14)17/h1-10,21H,(H,23,24);2-8H2,1H3,(H,13,15)
• InChIKey: JBYJGBIPGQLTKX-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.60
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 158871908) is (2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is JBYJGBIPGQLTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O5.C12H18N2O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;1-9(15)13-8-4-2-3-5-12(18)19-14-10(16)6-7-11(14)17/h1-10,21H,(H,23,24);2-8H2,1H3,(H,13,15).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

(2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 602.60 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 158871908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).