tert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

C59H61BF2N2O12 — CID 160925804

IUPACtert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)c1cccc(B(O)O)c1.CCOc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)OC(C)(C)C)c1.CCOc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1C
InChIInChI=1S/C29H28FNO5.C19H18FNO3.C11H15BO4/c1-6-34-23-16-24-22(25(27(32)31-5)26(35-24)17-10-12-20(30)13-11-17)15-21(23)18-8-7-9-19(14-18)28(33)36-29(2,3)4;1-4-23-15-10-16-14(9-11(15)2)17(19(22)21-3)18(24-16)12-5-7-13(20)8-6-12;1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15/h7-16H,6H2,1-5H3,(H,31,32);5-10H,4H2,1-3H3,(H,21,22);4-7,14-15H,1-3H3
InChIKeySSPVZTTVQKVLPZ-UHFFFAOYSA-N
MW1038.95 g/mol
LogP11.25
Rot. Bonds12

About tert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

tert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid (PubChem CID 160925804) has the molecular formula C59H61BF2N2O12 and a molecular weight of 1038.95 g/mol. Its IUPAC name is tert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid.

Molecular Properties

Compound Nametert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
PubChem CID160925804
Molecular FormulaC59H61BF2N2O12
Molecular Weight1038.95 g/mol
Exact Mass1038.43
IUPAC Nametert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)c1cccc(B(O)O)c1.CCOc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)OC(C)(C)C)c1.CCOc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1C
InChIInChI=1S/C29H28FNO5.C19H18FNO3.C11H15BO4/c1-6-34-23-16-24-22(25(27(32)31-5)26(35-24)17-10-12-20(30)13-11-17)15-21(23)18-8-7-9-19(14-18)28(33)36-29(2,3)4;1-4-23-15-10-16-14(9-11(15)2)17(19(22)21-3)18(24-16)12-5-7-13(20)8-6-12;1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15/h7-16H,6H2,1-5H3,(H,31,32);5-10H,4H2,1-3H3,(H,21,22);4-7,14-15H,1-3H3
InChIKeySSPVZTTVQKVLPZ-UHFFFAOYSA-N
XLogP11.25
TPSA196.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.95
LogP ≤ 511.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide
CID 118682835
tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 158378078
tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate
CID 118384359
5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid
CID 145374262
5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 130455181
methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 122503575
6-(2,2-difluoroethoxy)-2-(4-fluorophenyl)-N-methyl-5-[3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 141498477
ethyl 3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylsulfonylamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 59275354
5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 122522134
6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 141498476
ethyl 2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
CID 59275762
ethane;3-[6-ethyl-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoic acid
CID 144727167

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
The IUPAC name of tert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid (CID 160925804) is tert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid.
What is the SMILES notation for tert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
The canonical SMILES for tert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid is CC(C)(C)OC(=O)c1cccc(B(O)O)c1.CCOc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)OC(C)(C)C)c1.CCOc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1C.
What is the InChIKey of tert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
The InChIKey is SSPVZTTVQKVLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO5.C19H18FNO3.C11H15BO4/c1-6-34-23-16-24-22(25(27(32)31-5)26(35-24)17-10-12-20(30)13-11-17)15-21(23)18-8-7-9-19(14-18)28(33)36-29(2,3)4;1-4-23-15-10-16-14(9-11(15)2)17(19(22)21-3)18(24-16)12-5-7-13(20)8-6-12;1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15/h7-16H,6H2,1-5H3,(H,31,32);5-10H,4H2,1-3H3,(H,21,22);4-7,14-15H,1-3H3.
What are the key properties of tert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?
tert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid has a molecular weight of 1038.95 g/mol, XLogP of 11.25, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid is sourced from PubChem (CID 160925804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).