[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid

C21H27Cl2O5P — CID 90722594

About [3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid

[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid (PubChem CID 90722594) has the molecular formula C21H27Cl2O5P and a molecular weight of 461.32 g/mol. Its IUPAC name is [3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid.

Molecular Properties

• Compound Name: [3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid
• PubChem CID: 90722594
• Molecular Formula: C21H27Cl2O5P
• Molecular Weight: 461.32 g/mol
• Exact Mass: 460.10
• IUPAC Name: [3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid
• SMILES: CCC(CC)P(=O)(O)OOc1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1
• InChI: InChI=1S/C21H27Cl2O5P/c1-5-16(6-2)29(25,26)28-27-15-11-19(22)18(20(23)12-15)10-14-7-8-21(24)17(9-14)13(3)4/h7-9,11-13,16,24H,5-6,10H2,1-4H3,(H,25,26)
• InChIKey: LWCHCXHIGQCXNJ-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.32
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid?

The IUPAC name of [3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid (CID 90722594) is [3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid.

What is the SMILES notation for [3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid?

The canonical SMILES for [3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid is CCC(CC)P(=O)(O)OOc1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1.

What is the InChIKey of [3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid?

The InChIKey is LWCHCXHIGQCXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2O5P/c1-5-16(6-2)29(25,26)28-27-15-11-19(22)18(20(23)12-15)10-14-7-8-21(24)17(9-14)13(3)4/h7-9,11-13,16,24H,5-6,10H2,1-4H3,(H,25,26).

What are the key properties of [3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid?

[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid has a molecular weight of 461.32 g/mol, XLogP of 7.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]peroxy-pentan-3-ylphosphinic acid is sourced from PubChem (CID 90722594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).