2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid

C26H29NO5S — CID 68974027

About 2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid

2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 68974027) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid
• PubChem CID: 68974027
• Molecular Formula: C26H29NO5S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.18
• IUPAC Name: 2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid
• SMILES: CSc1ccc(-c2ccc(C)n2CCOc2ccc(C3(C(=O)O)OCCCO3)c(C)c2)cc1
• InChI: InChI=1S/C26H29NO5S/c1-18-17-21(8-11-23(18)26(25(28)29)31-14-4-15-32-26)30-16-13-27-19(2)5-12-24(27)20-6-9-22(33-3)10-7-20/h5-12,17H,4,13-16H2,1-3H3,(H,28,29)
• InChIKey: ZBGIADSVANQCRC-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 69.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid?

The IUPAC name of 2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid (CID 68974027) is 2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid.

What is the SMILES notation for 2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid?

The canonical SMILES for 2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid is CSc1ccc(-c2ccc(C)n2CCOc2ccc(C3(C(=O)O)OCCCO3)c(C)c2)cc1.

What is the InChIKey of 2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid?

The InChIKey is ZBGIADSVANQCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-18-17-21(8-11-23(18)26(25(28)29)31-14-4-15-32-26)30-16-13-27-19(2)5-12-24(27)20-6-9-22(33-3)10-7-20/h5-12,17H,4,13-16H2,1-3H3,(H,28,29).

What are the key properties of 2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid?

2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 467.59 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 68974027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).