5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one

C29H33NO6S — CID 71815086

About 5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one

5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one (PubChem CID 71815086) has the molecular formula C29H33NO6S and a molecular weight of 523.65 g/mol. Its IUPAC name is 5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one.

Molecular Properties

• Compound Name: 5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one
• PubChem CID: 71815086
• Molecular Formula: C29H33NO6S
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.20
• IUPAC Name: 5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one
• SMILES: CCOCCOc1cc(C)c(-c2cccc(-c3ccc(C4CC(=O)NS(=O)(=O)C4)c(OC)c3)c2)c(C)c1
• InChI: InChI=1S/C29H33NO6S/c1-5-35-11-12-36-25-13-19(2)29(20(3)14-25)23-8-6-7-21(15-23)22-9-10-26(27(16-22)34-4)24-17-28(31)30-37(32,33)18-24/h6-10,13-16,24H,5,11-12,17-18H2,1-4H3,(H,30,31)
• InChIKey: QSPOYVAXHCHCRN-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
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 5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one?

The IUPAC name of 5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one (CID 71815086) is 5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one.

What is the SMILES notation for 5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one?

The canonical SMILES for 5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one is CCOCCOc1cc(C)c(-c2cccc(-c3ccc(C4CC(=O)NS(=O)(=O)C4)c(OC)c3)c2)c(C)c1.

What is the InChIKey of 5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one?

The InChIKey is QSPOYVAXHCHCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6S/c1-5-35-11-12-36-25-13-19(2)29(20(3)14-25)23-8-6-7-21(15-23)22-9-10-26(27(16-22)34-4)24-17-28(31)30-37(32,33)18-24/h6-10,13-16,24H,5,11-12,17-18H2,1-4H3,(H,30,31).

What are the key properties of 5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one?

5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one has a molecular weight of 523.65 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]-2-methoxyphenyl]-1,1-dioxothiazinan-3-one is sourced from PubChem (CID 71815086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).