3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3λ5-benzoxaphosphole 3-oxide

C23H31O5P — CID 134563023

About 3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3λ5-benzoxaphosphole 3-oxide

3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3λ5-benzoxaphosphole 3-oxide (PubChem CID 134563023) has the molecular formula C23H31O5P and a molecular weight of 418.47 g/mol. Its IUPAC name is 3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3λ5-benzoxaphosphole 3-oxide.

Molecular Properties

• Compound Name: 3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3λ5-benzoxaphosphole 3-oxide
• PubChem CID: 134563023
• Molecular Formula: C23H31O5P
• Molecular Weight: 418.47 g/mol
• Exact Mass: 418.19
• IUPAC Name: 3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3λ5-benzoxaphosphole 3-oxide
• SMILES: COc1cccc(OC)c1-c1cccc2c1P(=O)(C(C)(C)C)C(C(C)(C)OC)O2
• InChI: InChI=1S/C23H31O5P/c1-22(2,3)29(24)20-15(19-16(25-6)12-10-13-17(19)26-7)11-9-14-18(20)28-21(29)23(4,5)27-8/h9-14,21H,1-8H3
• InChIKey: VMHHFNWNYNACAO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.47
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3λ5-benzoxaphosphole 3-oxide?

The IUPAC name of 3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3λ5-benzoxaphosphole 3-oxide (CID 134563023) is 3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3λ5-benzoxaphosphole 3-oxide.

What is the SMILES notation for 3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3λ5-benzoxaphosphole 3-oxide?

The canonical SMILES for 3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3λ5-benzoxaphosphole 3-oxide is COc1cccc(OC)c1-c1cccc2c1P(=O)(C(C)(C)C)C(C(C)(C)OC)O2.

What is the InChIKey of 3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3λ5-benzoxaphosphole 3-oxide?

The InChIKey is VMHHFNWNYNACAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31O5P/c1-22(2,3)29(24)20-15(19-16(25-6)12-10-13-17(19)26-7)11-9-14-18(20)28-21(29)23(4,5)27-8/h9-14,21H,1-8H3.

What are the key properties of 3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3λ5-benzoxaphosphole 3-oxide?

3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3λ5-benzoxaphosphole 3-oxide has a molecular weight of 418.47 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3λ5-benzoxaphosphole 3-oxide is sourced from PubChem (CID 134563023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).