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

C26H29NO5S — CID 68974027

IUPAC2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid
SMILESCSc1ccc(-c2ccc(C)n2CCOc2ccc(C3(C(=O)O)OCCCO3)c(C)c2)cc1
InChIInChI=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)
InChIKeyZBGIADSVANQCRC-UHFFFAOYSA-N
MW467.59 g/mol
LogP5.25
Rot. Bonds8

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 Name2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid
PubChem CID68974027
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Name2-[2-methyl-4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]-1,3-dioxane-2-carboxylic acid
SMILESCSc1ccc(-c2ccc(C)n2CCOc2ccc(C3(C(=O)O)OCCCO3)c(C)c2)cc1
InChIInChI=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)
InChIKeyZBGIADSVANQCRC-UHFFFAOYSA-N
XLogP5.25
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).