1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

C29H29NO11S — CID 25180752

About 1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 25180752) has the molecular formula C29H29NO11S and a molecular weight of 599.61 g/mol. Its IUPAC name is 1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
• PubChem CID: 25180752
• Molecular Formula: C29H29NO11S
• Molecular Weight: 599.61 g/mol
• Exact Mass: 599.15
• IUPAC Name: 1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
• SMILES: COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OCCCC(=O)ON3C(=O)CC(S(=O)(=O)O)C3=O)cc2)cc1
• InChI: InChI=1S/C29H29NO11S/c1-38-22-11-5-19(6-12-22)29(34,20-7-13-23(39-2)14-8-20)21-9-15-24(16-10-21)40-17-3-4-27(32)41-30-26(31)18-25(28(30)33)42(35,36)37/h5-16,25,34H,3-4,17-18H2,1-2H3,(H,35,36,37)
• InChIKey: DBSNLTVRASXIGY-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 165.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.61
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The IUPAC name of 1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 25180752) is 1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

What is the SMILES notation for 1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The canonical SMILES for 1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(OCCCC(=O)ON3C(=O)CC(S(=O)(=O)O)C3=O)cc2)cc1.

What is the InChIKey of 1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

The InChIKey is DBSNLTVRASXIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO11S/c1-38-22-11-5-19(6-12-22)29(34,20-7-13-23(39-2)14-8-20)21-9-15-24(16-10-21)40-17-3-4-27(32)41-30-26(31)18-25(28(30)33)42(35,36)37/h5-16,25,34H,3-4,17-18H2,1-2H3,(H,35,36,37).

What are the key properties of 1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?

1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 599.61 g/mol, XLogP of 2.62, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 25180752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).