2-[2-[[3-butyl-5-methyl-2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]-4,6-dimethylphenoxy]-1,3,2-benzodioxaphosphinin-4-one

C34H32O8P2 — CID 142213191

About 2-[2-[[3-butyl-5-methyl-2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]-4,6-dimethylphenoxy]-1,3,2-benzodioxaphosphinin-4-one

2-[2-[[3-butyl-5-methyl-2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]-4,6-dimethylphenoxy]-1,3,2-benzodioxaphosphinin-4-one (PubChem CID 142213191) has the molecular formula C34H32O8P2 and a molecular weight of 630.57 g/mol. Its IUPAC name is 2-[2-[[3-butyl-5-methyl-2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]-4,6-dimethylphenoxy]-1,3,2-benzodioxaphosphinin-4-one.

Molecular Properties

• Compound Name: 2-[2-[[3-butyl-5-methyl-2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]-4,6-dimethylphenoxy]-1,3,2-benzodioxaphosphinin-4-one
• PubChem CID: 142213191
• Molecular Formula: C34H32O8P2
• Molecular Weight: 630.57 g/mol
• Exact Mass: 630.16
• IUPAC Name: 2-[2-[[3-butyl-5-methyl-2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]-4,6-dimethylphenoxy]-1,3,2-benzodioxaphosphinin-4-one
• SMILES: CCCCc1cc(C)cc(Cc2cc(C)cc(C)c2OP2OC(=O)c3ccccc3O2)c1OP1OC(=O)c2ccccc2O1
• InChI: InChI=1S/C34H32O8P2/c1-5-6-11-24-17-22(3)19-26(32(24)40-44-38-30-15-10-8-13-28(30)34(36)42-44)20-25-18-21(2)16-23(4)31(25)39-43-37-29-14-9-7-12-27(29)33(35)41-43/h7-10,12-19H,5-6,11,20H2,1-4H3
• InChIKey: AWCSOYDZXHUSRK-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.57
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-butyl-5-methyl-2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]-4,6-dimethylphenoxy]-1,3,2-benzodioxaphosphinin-4-one?

The IUPAC name of 2-[2-[[3-butyl-5-methyl-2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]-4,6-dimethylphenoxy]-1,3,2-benzodioxaphosphinin-4-one (CID 142213191) is 2-[2-[[3-butyl-5-methyl-2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]-4,6-dimethylphenoxy]-1,3,2-benzodioxaphosphinin-4-one.

What is the SMILES notation for 2-[2-[[3-butyl-5-methyl-2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]-4,6-dimethylphenoxy]-1,3,2-benzodioxaphosphinin-4-one?

The canonical SMILES for 2-[2-[[3-butyl-5-methyl-2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]-4,6-dimethylphenoxy]-1,3,2-benzodioxaphosphinin-4-one is CCCCc1cc(C)cc(Cc2cc(C)cc(C)c2OP2OC(=O)c3ccccc3O2)c1OP1OC(=O)c2ccccc2O1.

What is the InChIKey of 2-[2-[[3-butyl-5-methyl-2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]-4,6-dimethylphenoxy]-1,3,2-benzodioxaphosphinin-4-one?

The InChIKey is AWCSOYDZXHUSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O8P2/c1-5-6-11-24-17-22(3)19-26(32(24)40-44-38-30-15-10-8-13-28(30)34(36)42-44)20-25-18-21(2)16-23(4)31(25)39-43-37-29-14-9-7-12-27(29)33(35)41-43/h7-10,12-19H,5-6,11,20H2,1-4H3.

What are the key properties of 2-[2-[[3-butyl-5-methyl-2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]-4,6-dimethylphenoxy]-1,3,2-benzodioxaphosphinin-4-one?

2-[2-[[3-butyl-5-methyl-2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]-4,6-dimethylphenoxy]-1,3,2-benzodioxaphosphinin-4-one has a molecular weight of 630.57 g/mol, XLogP of 9.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-butyl-5-methyl-2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]phenyl]methyl]-4,6-dimethylphenoxy]-1,3,2-benzodioxaphosphinin-4-one is sourced from PubChem (CID 142213191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).