chlorobenzene;4-[[4-(1,3,2-dioxaphosphinan-2-ylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol

C28H34ClO4P — CID 145388446

About chlorobenzene;4-[[4-(1,3,2-dioxaphosphinan-2-ylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol

chlorobenzene;4-[[4-(1,3,2-dioxaphosphinan-2-ylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol (PubChem CID 145388446) has the molecular formula C28H34ClO4P and a molecular weight of 501.00 g/mol. Its IUPAC name is chlorobenzene;4-[[4-(1,3,2-dioxaphosphinan-2-ylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol.

Molecular Properties

• Compound Name: chlorobenzene;4-[[4-(1,3,2-dioxaphosphinan-2-ylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
• PubChem CID: 145388446
• Molecular Formula: C28H34ClO4P
• Molecular Weight: 501.00 g/mol
• Exact Mass: 500.19
• IUPAC Name: chlorobenzene;4-[[4-(1,3,2-dioxaphosphinan-2-ylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
• SMILES: Cc1cc(OCP2OCCCO2)cc(C)c1Cc1ccc(O)c(C(C)C)c1.Clc1ccccc1
• InChI: InChI=1S/C22H29O4P.C6H5Cl/c1-15(2)20-12-18(6-7-22(20)23)13-21-16(3)10-19(11-17(21)4)24-14-27-25-8-5-9-26-27;7-6-4-2-1-3-5-6/h6-7,10-12,15,23H,5,8-9,13-14H2,1-4H3;1-5H
• InChIKey: ORWLQTRZSIGEKO-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.00
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;4-[[4-(1,3,2-dioxaphosphinan-2-ylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?

The IUPAC name of chlorobenzene;4-[[4-(1,3,2-dioxaphosphinan-2-ylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol (CID 145388446) is chlorobenzene;4-[[4-(1,3,2-dioxaphosphinan-2-ylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol.

What is the SMILES notation for chlorobenzene;4-[[4-(1,3,2-dioxaphosphinan-2-ylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?

The canonical SMILES for chlorobenzene;4-[[4-(1,3,2-dioxaphosphinan-2-ylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol is Cc1cc(OCP2OCCCO2)cc(C)c1Cc1ccc(O)c(C(C)C)c1.Clc1ccccc1.

What is the InChIKey of chlorobenzene;4-[[4-(1,3,2-dioxaphosphinan-2-ylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?

The InChIKey is ORWLQTRZSIGEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29O4P.C6H5Cl/c1-15(2)20-12-18(6-7-22(20)23)13-21-16(3)10-19(11-17(21)4)24-14-27-25-8-5-9-26-27;7-6-4-2-1-3-5-6/h6-7,10-12,15,23H,5,8-9,13-14H2,1-4H3;1-5H.

What are the key properties of chlorobenzene;4-[[4-(1,3,2-dioxaphosphinan-2-ylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol?

chlorobenzene;4-[[4-(1,3,2-dioxaphosphinan-2-ylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol has a molecular weight of 501.00 g/mol, XLogP of 8.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for chlorobenzene;4-[[4-(1,3,2-dioxaphosphinan-2-ylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol is sourced from PubChem (CID 145388446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).