4-[[2,6-dimethyl-4-[[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol

C33H34FO5P — CID 129060853

About 4-[[2,6-dimethyl-4-[[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol

4-[[2,6-dimethyl-4-[[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol (PubChem CID 129060853) has the molecular formula C33H34FO5P and a molecular weight of 560.60 g/mol. Its IUPAC name is 4-[[2,6-dimethyl-4-[[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol.

Molecular Properties

• Compound Name: 4-[[2,6-dimethyl-4-[[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
• PubChem CID: 129060853
• Molecular Formula: C33H34FO5P
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.21
• IUPAC Name: 4-[[2,6-dimethyl-4-[[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
• SMILES: Cc1cccc([C@@H]2CCO[P@](=O)(COc3cc(C)c(Cc4ccc(O)c(Cc5ccc(F)cc5)c4)c(C)c3)O2)c1
• InChI: InChI=1S/C33H34FO5P/c1-22-5-4-6-27(15-22)33-13-14-38-40(36,39-33)21-37-30-16-23(2)31(24(3)17-30)20-26-9-12-32(35)28(19-26)18-25-7-10-29(34)11-8-25/h4-12,15-17,19,33,35H,13-14,18,20-21H2,1-3H3/t33-,40+/m0/s1
• InChIKey: WOCLEBPQVVWXIO-FRQQJOPASA-N
• XLogP: 8.35
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
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 4-[[2,6-dimethyl-4-[[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol?

The IUPAC name of 4-[[2,6-dimethyl-4-[[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol (CID 129060853) is 4-[[2,6-dimethyl-4-[[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol.

What is the SMILES notation for 4-[[2,6-dimethyl-4-[[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol?

The canonical SMILES for 4-[[2,6-dimethyl-4-[[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol is Cc1cccc([C@@H]2CCO[P@](=O)(COc3cc(C)c(Cc4ccc(O)c(Cc5ccc(F)cc5)c4)c(C)c3)O2)c1.

What is the InChIKey of 4-[[2,6-dimethyl-4-[[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol?

The InChIKey is WOCLEBPQVVWXIO-FRQQJOPASA-N. The full InChI is InChI=1S/C33H34FO5P/c1-22-5-4-6-27(15-22)33-13-14-38-40(36,39-33)21-37-30-16-23(2)31(24(3)17-30)20-26-9-12-32(35)28(19-26)18-25-7-10-29(34)11-8-25/h4-12,15-17,19,33,35H,13-14,18,20-21H2,1-3H3/t33-,40+/m0/s1.

What are the key properties of 4-[[2,6-dimethyl-4-[[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol?

4-[[2,6-dimethyl-4-[[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol has a molecular weight of 560.60 g/mol, XLogP of 8.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,6-dimethyl-4-[[(2R,4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol is sourced from PubChem (CID 129060853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).