4-[[4-[[(2R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethyl-6-propan-2-ylphenol

C30H36ClO5P — CID 143340307

About 4-[[4-[[(2R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethyl-6-propan-2-ylphenol

4-[[4-[[(2R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethyl-6-propan-2-ylphenol (PubChem CID 143340307) has the molecular formula C30H36ClO5P and a molecular weight of 543.04 g/mol. Its IUPAC name is 4-[[4-[[(2R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethyl-6-propan-2-ylphenol.

Molecular Properties

• Compound Name: 4-[[4-[[(2R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethyl-6-propan-2-ylphenol
• PubChem CID: 143340307
• Molecular Formula: C30H36ClO5P
• Molecular Weight: 543.04 g/mol
• Exact Mass: 542.20
• IUPAC Name: 4-[[4-[[(2R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethyl-6-propan-2-ylphenol
• SMILES: CCc1cc(Cc2c(C)cc(OC[P@@]3(=O)OCCC(c4cccc(Cl)c4)O3)cc2C)cc(C(C)C)c1O
• InChI: InChI=1S/C30H36ClO5P/c1-6-23-14-22(15-27(19(2)3)30(23)32)16-28-20(4)12-26(13-21(28)5)34-18-37(33)35-11-10-29(36-37)24-8-7-9-25(31)17-24/h7-9,12-15,17,19,29,32H,6,10-11,16,18H2,1-5H3/t29?,37-/m1/s1
• InChIKey: SKYHWKXILCZLML-HPVOQNGPSA-N
• XLogP: 8.65
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.04
LogP ≤ 5	8.65
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-[[(2R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethyl-6-propan-2-ylphenol?

The IUPAC name of 4-[[4-[[(2R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethyl-6-propan-2-ylphenol (CID 143340307) is 4-[[4-[[(2R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethyl-6-propan-2-ylphenol.

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

The canonical SMILES for 4-[[4-[[(2R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethyl-6-propan-2-ylphenol is CCc1cc(Cc2c(C)cc(OC[P@@]3(=O)OCCC(c4cccc(Cl)c4)O3)cc2C)cc(C(C)C)c1O.

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

The InChIKey is SKYHWKXILCZLML-HPVOQNGPSA-N. The full InChI is InChI=1S/C30H36ClO5P/c1-6-23-14-22(15-27(19(2)3)30(23)32)16-28-20(4)12-26(13-21(28)5)34-18-37(33)35-11-10-29(36-37)24-8-7-9-25(31)17-24/h7-9,12-15,17,19,29,32H,6,10-11,16,18H2,1-5H3/t29?,37-/m1/s1.

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

4-[[4-[[(2R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethyl-6-propan-2-ylphenol has a molecular weight of 543.04 g/mol, XLogP of 8.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(2R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-ethyl-6-propan-2-ylphenol is sourced from PubChem (CID 143340307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).