tert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate

C31H40BF2O8PS — CID 168955098

IUPACtert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate
SMILESCCOP(=O)(OCC)C(F)(F)c1sc2c(OCc3ccccc3)cc(C(=O)OC(C)(C)C)cc2c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C31H40BF2O8PS/c1-10-38-43(36,39-11-2)31(33,34)26-24(32-41-29(6,7)30(8,9)42-32)22-17-21(27(35)40-28(3,4)5)18-23(25(22)44-26)37-19-20-15-13-12-14-16-20/h12-18H,10-11,19H2,1-9H3
InChIKeyRPFBCKPRICGZFH-UHFFFAOYSA-N
MW652.50 g/mol
LogP8.05
Rot. Bonds11

About tert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate

tert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate (PubChem CID 168955098) has the molecular formula C31H40BF2O8PS and a molecular weight of 652.50 g/mol. Its IUPAC name is tert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate
PubChem CID168955098
Molecular FormulaC31H40BF2O8PS
Molecular Weight652.50 g/mol
Exact Mass652.22
IUPAC Nametert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate
SMILESCCOP(=O)(OCC)C(F)(F)c1sc2c(OCc3ccccc3)cc(C(=O)OC(C)(C)C)cc2c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C31H40BF2O8PS/c1-10-38-43(36,39-11-2)31(33,34)26-24(32-41-29(6,7)30(8,9)42-32)22-17-21(27(35)40-28(3,4)5)18-23(25(22)44-26)37-19-20-15-13-12-14-16-20/h12-18H,10-11,19H2,1-9H3
InChIKeyRPFBCKPRICGZFH-UHFFFAOYSA-N
XLogP8.05
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.50
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate with MolForge

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Related Compounds

3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(2-phenylethyl)-1-benzothiophene-5-carboxylic acid
CID 168955260
tert-butyl N-[[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219302
tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate
CID 66932009
tert-butyl 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167739109
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxynaphthalene-1-carbonyl)benzoate
CID 10886822
tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate
CID 168955324
3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid
CID 168955410
2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890927
tert-butyl 2-phenylmethoxy-4-propanoylbenzoate
CID 70815239
tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
CID 11006693
tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 134819140

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate?
The IUPAC name of tert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate (CID 168955098) is tert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate?
The canonical SMILES for tert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate is CCOP(=O)(OCC)C(F)(F)c1sc2c(OCc3ccccc3)cc(C(=O)OC(C)(C)C)cc2c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate?
The InChIKey is RPFBCKPRICGZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BF2O8PS/c1-10-38-43(36,39-11-2)31(33,34)26-24(32-41-29(6,7)30(8,9)42-32)22-17-21(27(35)40-28(3,4)5)18-23(25(22)44-26)37-19-20-15-13-12-14-16-20/h12-18H,10-11,19H2,1-9H3.
What are the key properties of tert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate?
tert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate has a molecular weight of 652.50 g/mol, XLogP of 8.05, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[diethoxyphosphoryl(difluoro)methyl]-7-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-5-carboxylate is sourced from PubChem (CID 168955098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).