2-(3-dimethoxyphosphoryl-5-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H28BO6P — CID 153440445

IUPAC2-(3-dimethoxyphosphoryl-5-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOP(=O)(OC)c1cc(OCc2ccccc2)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H28BO6P/c1-20(2)21(3,4)28-22(27-20)17-12-18(26-15-16-10-8-7-9-11-16)14-19(13-17)29(23,24-5)25-6/h7-14H,15H2,1-6H3
InChIKeyXNAMMZQEOWNMEC-UHFFFAOYSA-N
MW418.24 g/mol
LogP3.68
Rot. Bonds7

About 2-(3-dimethoxyphosphoryl-5-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-dimethoxyphosphoryl-5-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 153440445) has the molecular formula C21H28BO6P and a molecular weight of 418.24 g/mol. Its IUPAC name is 2-(3-dimethoxyphosphoryl-5-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-dimethoxyphosphoryl-5-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID153440445
Molecular FormulaC21H28BO6P
Molecular Weight418.24 g/mol
Exact Mass418.17
IUPAC Name2-(3-dimethoxyphosphoryl-5-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOP(=O)(OC)c1cc(OCc2ccccc2)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H28BO6P/c1-20(2)21(3,4)28-22(27-20)17-12-18(26-15-16-10-8-7-9-11-16)14-19(13-17)29(23,24-5)25-6/h7-14H,15H2,1-6H3
InChIKeyXNAMMZQEOWNMEC-UHFFFAOYSA-N
XLogP3.68
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-3-amine
CID 68843961
tert-butyl N-cyclopropyl-N-[[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 176508271
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156594430
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 165390886
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890927
2,2-dimethyl-5-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168597904
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
2-[3-[(3-chlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776727

Frequently Asked Questions

What is the IUPAC name of 2-(3-dimethoxyphosphoryl-5-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-dimethoxyphosphoryl-5-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 153440445) is 2-(3-dimethoxyphosphoryl-5-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-dimethoxyphosphoryl-5-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-dimethoxyphosphoryl-5-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COP(=O)(OC)c1cc(OCc2ccccc2)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-(3-dimethoxyphosphoryl-5-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XNAMMZQEOWNMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BO6P/c1-20(2)21(3,4)28-22(27-20)17-12-18(26-15-16-10-8-7-9-11-16)14-19(13-17)29(23,24-5)25-6/h7-14H,15H2,1-6H3.
What are the key properties of 2-(3-dimethoxyphosphoryl-5-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-dimethoxyphosphoryl-5-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 418.24 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-dimethoxyphosphoryl-5-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 153440445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).