2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C30H25NO9 — CID 101249851

About 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 101249851) has the molecular formula C30H25NO9 and a molecular weight of 543.53 g/mol. Its IUPAC name is 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 101249851
• Molecular Formula: C30H25NO9
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.15
• IUPAC Name: 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: O=C(CCCCCc1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1C(=O)O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C30H25NO9/c32-18-9-11-20-23(15-18)39-24-16-19(33)10-12-21(24)29(20)22-7-4-6-17(28(22)30(37)38)5-2-1-3-8-27(36)40-31-25(34)13-14-26(31)35/h4,6-7,9-12,15-16,32H,1-3,5,8,13-14H2,(H,37,38)
• InChIKey: MQMNHXRXAZPQGU-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 101249851) is 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(CCCCCc1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1C(=O)O)ON1C(=O)CCC1=O.

What is the InChIKey of 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is MQMNHXRXAZPQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO9/c32-18-9-11-20-23(15-18)39-24-16-19(33)10-12-21(24)29(20)22-7-4-6-17(28(22)30(37)38)5-2-1-3-8-27(36)40-31-25(34)13-14-26(31)35/h4,6-7,9-12,15-16,32H,1-3,5,8,13-14H2,(H,37,38).

What are the key properties of 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 543.53 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 101249851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).