4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid

C46H57N3O9S — CID 20722439

About 4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid

4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid (PubChem CID 20722439) has the molecular formula C46H57N3O9S and a molecular weight of 828.04 g/mol. Its IUPAC name is 4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid
• PubChem CID: 20722439
• Molecular Formula: C46H57N3O9S
• Molecular Weight: 828.04 g/mol
• Exact Mass: 827.38
• IUPAC Name: 4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid
• SMILES: CCCCCCCCCCCCOc1ccccc1NC(=O)C(Oc1ccc(C(=O)O)cc1OC)C1=Nc2ccccc2S(=O)(=O)N1CCCOc1ccc(C)cc1C
• InChI: InChI=1S/C46H57N3O9S/c1-5-6-7-8-9-10-11-12-13-18-29-57-39-22-16-14-20-36(39)48-45(50)43(58-40-27-25-35(46(51)52)32-41(40)55-4)44-47-37-21-15-17-23-42(37)59(53,54)49(44)28-19-30-56-38-26-24-33(2)31-34(38)3/h14-17,20-27,31-32,43H,5-13,18-19,28-30H2,1-4H3,(H,48,50)(H,51,52)
• InChIKey: WHBPUBZHXSAWSU-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 153.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.04
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid?

The IUPAC name of 4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid (CID 20722439) is 4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid?

The canonical SMILES for 4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid is CCCCCCCCCCCCOc1ccccc1NC(=O)C(Oc1ccc(C(=O)O)cc1OC)C1=Nc2ccccc2S(=O)(=O)N1CCCOc1ccc(C)cc1C.

What is the InChIKey of 4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid?

The InChIKey is WHBPUBZHXSAWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N3O9S/c1-5-6-7-8-9-10-11-12-13-18-29-57-39-22-16-14-20-36(39)48-45(50)43(58-40-27-25-35(46(51)52)32-41(40)55-4)44-47-37-21-15-17-23-42(37)59(53,54)49(44)28-19-30-56-38-26-24-33(2)31-34(38)3/h14-17,20-27,31-32,43H,5-13,18-19,28-30H2,1-4H3,(H,48,50)(H,51,52).

What are the key properties of 4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid?

4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid has a molecular weight of 828.04 g/mol, XLogP of 9.90, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-dodecoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 20722439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).