2-benzyl-4-[[2,6-dimethyl-4-(phosphonatomethoxy)phenyl]methyl]phenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate

C43H49O9P2-3 — CID 159636615

About 2-benzyl-4-[[2,6-dimethyl-4-(phosphonatomethoxy)phenyl]methyl]phenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate

2-benzyl-4-[[2,6-dimethyl-4-(phosphonatomethoxy)phenyl]methyl]phenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate (PubChem CID 159636615) has the molecular formula C43H49O9P2-3 and a molecular weight of 771.80 g/mol. Its IUPAC name is 2-benzyl-4-[[2,6-dimethyl-4-(phosphonatomethoxy)phenyl]methyl]phenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate.

Molecular Properties

• Compound Name: 2-benzyl-4-[[2,6-dimethyl-4-(phosphonatomethoxy)phenyl]methyl]phenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate
• PubChem CID: 159636615
• Molecular Formula: C43H49O9P2-3
• Molecular Weight: 771.80 g/mol
• Exact Mass: 771.29
• IUPAC Name: 2-benzyl-4-[[2,6-dimethyl-4-(phosphonatomethoxy)phenyl]methyl]phenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate
• SMILES: Cc1cc(OCP(=O)([O-])[O-])cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1.Cc1cc(OCP(C)(=O)[O-])cc(C)c1Cc1ccc(O)c(C(C)C)c1
• InChI: InChI=1S/C23H25O5P.C20H27O4P/c1-16-10-21(28-15-29(25,26)27)11-17(2)22(16)14-19-8-9-23(24)20(13-19)12-18-6-4-3-5-7-18;1-13(2)18-10-16(6-7-20(18)21)11-19-14(3)8-17(9-15(19)4)24-12-25(5,22)23/h3-11,13,24H,12,14-15H2,1-2H3,(H2,25,26,27);6-10,13,21H,11-12H2,1-5H3,(H,22,23)/p-3
• InChIKey: MPVDHVIMQAJSOD-UHFFFAOYSA-K
• XLogP: 7.77
• TPSA: 162.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.80
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[[2,6-dimethyl-4-(phosphonatomethoxy)phenyl]methyl]phenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate?

The IUPAC name of 2-benzyl-4-[[2,6-dimethyl-4-(phosphonatomethoxy)phenyl]methyl]phenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate (CID 159636615) is 2-benzyl-4-[[2,6-dimethyl-4-(phosphonatomethoxy)phenyl]methyl]phenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate.

What is the SMILES notation for 2-benzyl-4-[[2,6-dimethyl-4-(phosphonatomethoxy)phenyl]methyl]phenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate?

The canonical SMILES for 2-benzyl-4-[[2,6-dimethyl-4-(phosphonatomethoxy)phenyl]methyl]phenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate is Cc1cc(OCP(=O)([O-])[O-])cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1.Cc1cc(OCP(C)(=O)[O-])cc(C)c1Cc1ccc(O)c(C(C)C)c1.

What is the InChIKey of 2-benzyl-4-[[2,6-dimethyl-4-(phosphonatomethoxy)phenyl]methyl]phenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate?

The InChIKey is MPVDHVIMQAJSOD-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H25O5P.C20H27O4P/c1-16-10-21(28-15-29(25,26)27)11-17(2)22(16)14-19-8-9-23(24)20(13-19)12-18-6-4-3-5-7-18;1-13(2)18-10-16(6-7-20(18)21)11-19-14(3)8-17(9-15(19)4)24-12-25(5,22)23/h3-11,13,24H,12,14-15H2,1-2H3,(H2,25,26,27);6-10,13,21H,11-12H2,1-5H3,(H,22,23)/p-3.

What are the key properties of 2-benzyl-4-[[2,6-dimethyl-4-(phosphonatomethoxy)phenyl]methyl]phenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate?

2-benzyl-4-[[2,6-dimethyl-4-(phosphonatomethoxy)phenyl]methyl]phenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate has a molecular weight of 771.80 g/mol, XLogP of 7.77, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-4-[[2,6-dimethyl-4-(phosphonatomethoxy)phenyl]methyl]phenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate is sourced from PubChem (CID 159636615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).