4-[[3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-2-(tetrabutyl-λ5-phosphanyl)oxyphenyl]methyl]-2,6-dimethylphenol

C41H63O3P — CID 153401532

About 4-[[3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-2-(tetrabutyl-λ5-phosphanyl)oxyphenyl]methyl]-2,6-dimethylphenol

4-[[3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-2-(tetrabutyl-λ5-phosphanyl)oxyphenyl]methyl]-2,6-dimethylphenol (PubChem CID 153401532) has the molecular formula C41H63O3P and a molecular weight of 634.93 g/mol. Its IUPAC name is 4-[[3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-2-(tetrabutyl-λ5-phosphanyl)oxyphenyl]methyl]-2,6-dimethylphenol.

Molecular Properties

• Compound Name: 4-[[3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-2-(tetrabutyl-λ5-phosphanyl)oxyphenyl]methyl]-2,6-dimethylphenol
• PubChem CID: 153401532
• Molecular Formula: C41H63O3P
• Molecular Weight: 634.93 g/mol
• Exact Mass: 634.45
• IUPAC Name: 4-[[3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-2-(tetrabutyl-λ5-phosphanyl)oxyphenyl]methyl]-2,6-dimethylphenol
• SMILES: CCCCP(CCCC)(CCCC)(CCCC)Oc1c(Cc2cc(C)c(O)c(C)c2)cc(C)cc1Cc1cc(C)c(O)c(C)c1
• InChI: InChI=1S/C41H63O3P/c1-10-14-18-45(19-15-11-2,20-16-12-3,21-17-13-4)44-41-37(28-35-24-31(6)39(42)32(7)25-35)22-30(5)23-38(41)29-36-26-33(8)40(43)34(9)27-36/h22-27,42-43H,10-21,28-29H2,1-9H3
• InChIKey: OHSZJDOVMCFAGI-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.93
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-2-(tetrabutyl-λ5-phosphanyl)oxyphenyl]methyl]-2,6-dimethylphenol?

The IUPAC name of 4-[[3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-2-(tetrabutyl-λ5-phosphanyl)oxyphenyl]methyl]-2,6-dimethylphenol (CID 153401532) is 4-[[3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-2-(tetrabutyl-λ5-phosphanyl)oxyphenyl]methyl]-2,6-dimethylphenol.

What is the SMILES notation for 4-[[3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-2-(tetrabutyl-λ5-phosphanyl)oxyphenyl]methyl]-2,6-dimethylphenol?

The canonical SMILES for 4-[[3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-2-(tetrabutyl-λ5-phosphanyl)oxyphenyl]methyl]-2,6-dimethylphenol is CCCCP(CCCC)(CCCC)(CCCC)Oc1c(Cc2cc(C)c(O)c(C)c2)cc(C)cc1Cc1cc(C)c(O)c(C)c1.

What is the InChIKey of 4-[[3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-2-(tetrabutyl-λ5-phosphanyl)oxyphenyl]methyl]-2,6-dimethylphenol?

The InChIKey is OHSZJDOVMCFAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63O3P/c1-10-14-18-45(19-15-11-2,20-16-12-3,21-17-13-4)44-41-37(28-35-24-31(6)39(42)32(7)25-35)22-30(5)23-38(41)29-36-26-33(8)40(43)34(9)27-36/h22-27,42-43H,10-21,28-29H2,1-9H3.

What are the key properties of 4-[[3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-2-(tetrabutyl-λ5-phosphanyl)oxyphenyl]methyl]-2,6-dimethylphenol?

4-[[3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-2-(tetrabutyl-λ5-phosphanyl)oxyphenyl]methyl]-2,6-dimethylphenol has a molecular weight of 634.93 g/mol, XLogP of 11.87, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(4-hydroxy-3,5-dimethylphenyl)methyl]-5-methyl-2-(tetrabutyl-λ5-phosphanyl)oxyphenyl]methyl]-2,6-dimethylphenol is sourced from PubChem (CID 153401532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).