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

C27H31ClNO5P — CID 87143181

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

6-[[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylpyridin-3-ol (PubChem CID 87143181) has the molecular formula C27H31ClNO5P and a molecular weight of 515.97 g/mol. Its IUPAC name is 6-[[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylpyridin-3-ol.

Molecular Properties

• Compound Name: 6-[[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylpyridin-3-ol
• PubChem CID: 87143181
• Molecular Formula: C27H31ClNO5P
• Molecular Weight: 515.97 g/mol
• Exact Mass: 515.16
• IUPAC Name: 6-[[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylpyridin-3-ol
• SMILES: Cc1cc(OCP2(=O)OCCC(c3cccc(Cl)c3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)n1
• InChI: InChI=1S/C27H31ClNO5P/c1-17(2)27-25(30)9-8-22(29-27)15-24-18(3)12-23(13-19(24)4)32-16-35(31)33-11-10-26(34-35)20-6-5-7-21(28)14-20/h5-9,12-14,17,26,30H,10-11,15-16H2,1-4H3
• InChIKey: NNMNHKGGGACLOU-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.97
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylpyridin-3-ol?

The IUPAC name of 6-[[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylpyridin-3-ol (CID 87143181) is 6-[[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylpyridin-3-ol.

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

The canonical SMILES for 6-[[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylpyridin-3-ol is Cc1cc(OCP2(=O)OCCC(c3cccc(Cl)c3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)n1.

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

The InChIKey is NNMNHKGGGACLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClNO5P/c1-17(2)27-25(30)9-8-22(29-27)15-24-18(3)12-23(13-19(24)4)32-16-35(31)33-11-10-26(34-35)20-6-5-7-21(28)14-20/h5-9,12-14,17,26,30H,10-11,15-16H2,1-4H3.

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

6-[[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylpyridin-3-ol has a molecular weight of 515.97 g/mol, XLogP of 7.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]-2,6-dimethylphenyl]methyl]-2-propan-2-ylpyridin-3-ol is sourced from PubChem (CID 87143181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).