2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid

C27H39O5P — CID 68534431

About 2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid

2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid (PubChem CID 68534431) has the molecular formula C27H39O5P and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid.

Molecular Properties

• Compound Name: 2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid
• PubChem CID: 68534431
• Molecular Formula: C27H39O5P
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.25
• IUPAC Name: 2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid
• SMILES: Cc1cc(CCP(=O)(O)CCOC(=O)C(C)(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1
• InChI: InChI=1S/C27H39O5P/c1-18(2)23-16-21(8-9-25(23)28)17-24-19(3)14-22(15-20(24)4)10-12-33(30,31)13-11-32-26(29)27(5,6)7/h8-9,14-16,18,28H,10-13,17H2,1-7H3,(H,30,31)
• InChIKey: UWMZZOSRULMBQW-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid?

The IUPAC name of 2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid (CID 68534431) is 2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid.

What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid?

The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid is Cc1cc(CCP(=O)(O)CCOC(=O)C(C)(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1.

What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid?

The InChIKey is UWMZZOSRULMBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39O5P/c1-18(2)23-16-21(8-9-25(23)28)17-24-19(3)14-22(15-20(24)4)10-12-33(30,31)13-11-32-26(29)27(5,6)7/h8-9,14-16,18,28H,10-13,17H2,1-7H3,(H,30,31).

What are the key properties of 2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid?

2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid has a molecular weight of 474.58 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid is sourced from PubChem (CID 68534431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).