2-(4-methoxyphenyl)sulfonyl-5,9-dimethyl-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]deca-4,8-dienoic acid

C32H43NO7S — CID 54547173

About 2-(4-methoxyphenyl)sulfonyl-5,9-dimethyl-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]deca-4,8-dienoic acid

2-(4-methoxyphenyl)sulfonyl-5,9-dimethyl-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]deca-4,8-dienoic acid (PubChem CID 54547173) has the molecular formula C32H43NO7S and a molecular weight of 585.76 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfonyl-5,9-dimethyl-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]deca-4,8-dienoic acid.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)sulfonyl-5,9-dimethyl-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]deca-4,8-dienoic acid
• PubChem CID: 54547173
• Molecular Formula: C32H43NO7S
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.28
• IUPAC Name: 2-(4-methoxyphenyl)sulfonyl-5,9-dimethyl-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]deca-4,8-dienoic acid
• SMILES: COc1ccc(S(=O)(=O)C(CC=C(C)CCC=C(C)C)(Cc2ccc(OCCN3CCOCC3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C32H43NO7S/c1-25(2)6-5-7-26(3)16-17-32(31(34)35,41(36,37)30-14-12-28(38-4)13-15-30)24-27-8-10-29(11-9-27)40-23-20-33-18-21-39-22-19-33/h6,8-16H,5,7,17-24H2,1-4H3,(H,34,35)
• InChIKey: ZHIJJVWURAHCNB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.76
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfonyl-5,9-dimethyl-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]deca-4,8-dienoic acid?

The IUPAC name of 2-(4-methoxyphenyl)sulfonyl-5,9-dimethyl-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]deca-4,8-dienoic acid (CID 54547173) is 2-(4-methoxyphenyl)sulfonyl-5,9-dimethyl-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]deca-4,8-dienoic acid.

What is the SMILES notation for 2-(4-methoxyphenyl)sulfonyl-5,9-dimethyl-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]deca-4,8-dienoic acid?

The canonical SMILES for 2-(4-methoxyphenyl)sulfonyl-5,9-dimethyl-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]deca-4,8-dienoic acid is COc1ccc(S(=O)(=O)C(CC=C(C)CCC=C(C)C)(Cc2ccc(OCCN3CCOCC3)cc2)C(=O)O)cc1.

What is the InChIKey of 2-(4-methoxyphenyl)sulfonyl-5,9-dimethyl-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]deca-4,8-dienoic acid?

The InChIKey is ZHIJJVWURAHCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO7S/c1-25(2)6-5-7-26(3)16-17-32(31(34)35,41(36,37)30-14-12-28(38-4)13-15-30)24-27-8-10-29(11-9-27)40-23-20-33-18-21-39-22-19-33/h6,8-16H,5,7,17-24H2,1-4H3,(H,34,35).

What are the key properties of 2-(4-methoxyphenyl)sulfonyl-5,9-dimethyl-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]deca-4,8-dienoic acid?

2-(4-methoxyphenyl)sulfonyl-5,9-dimethyl-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]deca-4,8-dienoic acid has a molecular weight of 585.76 g/mol, XLogP of 5.33, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)sulfonyl-5,9-dimethyl-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]deca-4,8-dienoic acid is sourced from PubChem (CID 54547173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).