4-[[4-[[4-(3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphonan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol

C31H38FO5P — CID 87486309

About 4-[[4-[[4-(3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphonan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol

4-[[4-[[4-(3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphonan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol (PubChem CID 87486309) has the molecular formula C31H38FO5P and a molecular weight of 540.61 g/mol. Its IUPAC name is 4-[[4-[[4-(3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphonan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol.

Molecular Properties

• Compound Name: 4-[[4-[[4-(3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphonan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
• PubChem CID: 87486309
• Molecular Formula: C31H38FO5P
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.24
• IUPAC Name: 4-[[4-[[4-(3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphonan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
• SMILES: Cc1cc(OCP2(=O)OCCCCCC(c3cccc(F)c3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)c1
• InChI: InChI=1S/C31H38FO5P/c1-21(2)28-17-24(12-13-30(28)33)18-29-22(3)15-27(16-23(29)4)35-20-38(34)36-14-7-5-6-11-31(37-38)25-9-8-10-26(32)19-25/h8-10,12-13,15-17,19,21,31,33H,5-7,11,14,18,20H2,1-4H3
• InChIKey: NPSLEJNJTWUEPU-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	8.74
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-[[4-[[4-(3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphonan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?

The IUPAC name of 4-[[4-[[4-(3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphonan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol (CID 87486309) is 4-[[4-[[4-(3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphonan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol.

What is the SMILES notation for 4-[[4-[[4-(3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphonan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?

The canonical SMILES for 4-[[4-[[4-(3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphonan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol is Cc1cc(OCP2(=O)OCCCCCC(c3cccc(F)c3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)c1.

What is the InChIKey of 4-[[4-[[4-(3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphonan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?

The InChIKey is NPSLEJNJTWUEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FO5P/c1-21(2)28-17-24(12-13-30(28)33)18-29-22(3)15-27(16-23(29)4)35-20-38(34)36-14-7-5-6-11-31(37-38)25-9-8-10-26(32)19-25/h8-10,12-13,15-17,19,21,31,33H,5-7,11,14,18,20H2,1-4H3.

What are the key properties of 4-[[4-[[4-(3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphonan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?

4-[[4-[[4-(3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphonan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol has a molecular weight of 540.61 g/mol, XLogP of 8.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-(3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphonan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol is sourced from PubChem (CID 87486309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).