1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(4-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid

C24H26ClNO6S — CID 158000057

About 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(4-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(4-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid (PubChem CID 158000057) has the molecular formula C24H26ClNO6S and a molecular weight of 491.99 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(4-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(4-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid
• PubChem CID: 158000057
• Molecular Formula: C24H26ClNO6S
• Molecular Weight: 491.99 g/mol
• Exact Mass: 491.12
• IUPAC Name: 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(4-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid
• SMILES: Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc(O)cc3)c(C)c2C(=O)O)cc(C)c1Cl
• InChI: InChI=1S/C24H26ClNO6S/c1-14-12-19(13-15(2)21(14)25)32-11-5-10-26-17(4)23(16(3)22(26)24(28)29)33(30,31)20-8-6-18(27)7-9-20/h6-9,12-13,27H,5,10-11H2,1-4H3,(H,28,29)
• InChIKey: FDPULETYNXSHAQ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 105.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.99
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(4-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid?

The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(4-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid (CID 158000057) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(4-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid.

What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(4-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid?

The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(4-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid is Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc(O)cc3)c(C)c2C(=O)O)cc(C)c1Cl.

What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(4-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid?

The InChIKey is FDPULETYNXSHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO6S/c1-14-12-19(13-15(2)21(14)25)32-11-5-10-26-17(4)23(16(3)22(26)24(28)29)33(30,31)20-8-6-18(27)7-9-20/h6-9,12-13,27H,5,10-11H2,1-4H3,(H,28,29).

What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(4-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid?

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(4-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid has a molecular weight of 491.99 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-(4-hydroxyphenyl)sulfonyl-3,5-dimethylpyrrole-2-carboxylic acid is sourced from PubChem (CID 158000057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).