tert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C30H38B2F2O7 — CID 155660171

IUPACtert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCC(C)(C)OC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(F)cc2F)c1
InChIInChI=1S/C30H38B2F2O7/c1-26(2,3)37-25(36)18-12-17(13-19(14-18)31-38-27(4,5)28(6,7)39-31)24(35)20-15-21(23(34)16-22(20)33)32-40-29(8,9)30(10,11)41-32/h12-16H,1-11H3
InChIKeyJMJSQXFFPXJZPP-UHFFFAOYSA-N
MW570.25 g/mol
LogP4.75
Rot. Bonds5

About tert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

tert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 155660171) has the molecular formula C30H38B2F2O7 and a molecular weight of 570.25 g/mol. Its IUPAC name is tert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID155660171
Molecular FormulaC30H38B2F2O7
Molecular Weight570.25 g/mol
Exact Mass570.28
IUPAC Nametert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCC(C)(C)OC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(F)cc2F)c1
InChIInChI=1S/C30H38B2F2O7/c1-26(2,3)37-25(36)18-12-17(13-19(14-18)31-38-27(4,5)28(6,7)39-31)24(35)20-15-21(23(34)16-22(20)33)32-40-29(8,9)30(10,11)41-32/h12-16H,1-11H3
InChIKeyJMJSQXFFPXJZPP-UHFFFAOYSA-N
XLogP4.75
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.25
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of tert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 155660171) is tert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for tert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for tert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CC(C)(C)OC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(F)cc2F)c1.
What is the InChIKey of tert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is JMJSQXFFPXJZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38B2F2O7/c1-26(2,3)37-25(36)18-12-17(13-19(14-18)31-38-27(4,5)28(6,7)39-31)24(35)20-15-21(23(34)16-22(20)33)32-40-29(8,9)30(10,11)41-32/h12-16H,1-11H3.
What are the key properties of tert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
tert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 570.25 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2,4-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 155660171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).