ethyl 2-[2-[3-[2,4-bis(2,2-dimethylpropyl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate

C30H42N2O5S — CID 11555700

About ethyl 2-[2-[3-[2,4-bis(2,2-dimethylpropyl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate

ethyl 2-[2-[3-[2,4-bis(2,2-dimethylpropyl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate (PubChem CID 11555700) has the molecular formula C30H42N2O5S and a molecular weight of 542.74 g/mol. Its IUPAC name is ethyl 2-[2-[3-[2,4-bis(2,2-dimethylpropyl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[2,4-bis(2,2-dimethylpropyl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate
• PubChem CID: 11555700
• Molecular Formula: C30H42N2O5S
• Molecular Weight: 542.74 g/mol
• Exact Mass: 542.28
• IUPAC Name: ethyl 2-[2-[3-[2,4-bis(2,2-dimethylpropyl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate
• SMILES: CCOC(=O)CC1=Nc2ccccc2S(=O)(=O)N1CCCOc1ccc(CC(C)(C)C)cc1CC(C)(C)C
• InChI: InChI=1S/C30H42N2O5S/c1-8-36-28(33)19-27-31-24-12-9-10-13-26(24)38(34,35)32(27)16-11-17-37-25-15-14-22(20-29(2,3)4)18-23(25)21-30(5,6)7/h9-10,12-15,18H,8,11,16-17,19-21H2,1-7H3
• InChIKey: AETLDBUZUQJARH-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.74
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
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 ethyl 2-[2-[3-[2,4-bis(2,2-dimethylpropyl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[3-[2,4-bis(2,2-dimethylpropyl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate (CID 11555700) is ethyl 2-[2-[3-[2,4-bis(2,2-dimethylpropyl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[3-[2,4-bis(2,2-dimethylpropyl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[3-[2,4-bis(2,2-dimethylpropyl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate is CCOC(=O)CC1=Nc2ccccc2S(=O)(=O)N1CCCOc1ccc(CC(C)(C)C)cc1CC(C)(C)C.

What is the InChIKey of ethyl 2-[2-[3-[2,4-bis(2,2-dimethylpropyl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate?

The InChIKey is AETLDBUZUQJARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O5S/c1-8-36-28(33)19-27-31-24-12-9-10-13-26(24)38(34,35)32(27)16-11-17-37-25-15-14-22(20-29(2,3)4)18-23(25)21-30(5,6)7/h9-10,12-15,18H,8,11,16-17,19-21H2,1-7H3.

What are the key properties of ethyl 2-[2-[3-[2,4-bis(2,2-dimethylpropyl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate?

ethyl 2-[2-[3-[2,4-bis(2,2-dimethylpropyl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate has a molecular weight of 542.74 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[2,4-bis(2,2-dimethylpropyl)phenoxy]propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate is sourced from PubChem (CID 11555700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).