4-[[4-[[(2S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethylphenol

C27H30BrO5P — CID 143055718

About 4-[[4-[[(2S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethylphenol

4-[[4-[[(2S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethylphenol (PubChem CID 143055718) has the molecular formula C27H30BrO5P and a molecular weight of 545.41 g/mol. Its IUPAC name is 4-[[4-[[(2S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethylphenol.

Molecular Properties

• Compound Name: 4-[[4-[[(2S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethylphenol
• PubChem CID: 143055718
• Molecular Formula: C27H30BrO5P
• Molecular Weight: 545.41 g/mol
• Exact Mass: 544.10
• IUPAC Name: 4-[[4-[[(2S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethylphenol
• SMILES: CCc1cc(Cc2c(C)cc(OC[P@]3(=O)OCCC(c4cccc(Br)c4)O3)cc2C)ccc1O
• InChI: InChI=1S/C27H30BrO5P/c1-4-21-14-20(8-9-26(21)29)15-25-18(2)12-24(13-19(25)3)31-17-34(30)32-11-10-27(33-34)22-6-5-7-23(28)16-22/h5-9,12-14,16,27,29H,4,10-11,15,17H2,1-3H3/t27?,34-/m0/s1
• InChIKey: ZIGGLYAKKWDMOL-YVFWDZQLSA-N
• XLogP: 7.63
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.41
LogP ≤ 5	7.63
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-[[(2S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethylphenol?

The IUPAC name of 4-[[4-[[(2S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethylphenol (CID 143055718) is 4-[[4-[[(2S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethylphenol.

What is the SMILES notation for 4-[[4-[[(2S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethylphenol?

The canonical SMILES for 4-[[4-[[(2S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethylphenol is CCc1cc(Cc2c(C)cc(OC[P@]3(=O)OCCC(c4cccc(Br)c4)O3)cc2C)ccc1O.

What is the InChIKey of 4-[[4-[[(2S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethylphenol?

The InChIKey is ZIGGLYAKKWDMOL-YVFWDZQLSA-N. The full InChI is InChI=1S/C27H30BrO5P/c1-4-21-14-20(8-9-26(21)29)15-25-18(2)12-24(13-19(25)3)31-17-34(30)32-11-10-27(33-34)22-6-5-7-23(28)16-22/h5-9,12-14,16,27,29H,4,10-11,15,17H2,1-3H3/t27?,34-/m0/s1.

What are the key properties of 4-[[4-[[(2S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethylphenol?

4-[[4-[[(2S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethylphenol has a molecular weight of 545.41 g/mol, XLogP of 7.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(2S)-4-(3-bromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethylphenol is sourced from PubChem (CID 143055718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).