tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate;methyl 4-(3,5-dichlorophenyl)-5,5,5-trifluoro-4-hydroxypent-2-ynoate;[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

C47H43BCl4F6O11 — CID 159149153

About tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate;methyl 4-(3,5-dichlorophenyl)-5,5,5-trifluoro-4-hydroxypent-2-ynoate;[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid

tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate;methyl 4-(3,5-dichlorophenyl)-5,5,5-trifluoro-4-hydroxypent-2-ynoate;[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid (PubChem CID 159149153) has the molecular formula C47H43BCl4F6O11 and a molecular weight of 1050.46 g/mol. Its IUPAC name is tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate;methyl 4-(3,5-dichlorophenyl)-5,5,5-trifluoro-4-hydroxypent-2-ynoate;[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate;methyl 4-(3,5-dichlorophenyl)-5,5,5-trifluoro-4-hydroxypent-2-ynoate;[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
• PubChem CID: 159149153
• Molecular Formula: C47H43BCl4F6O11
• Molecular Weight: 1050.46 g/mol
• Exact Mass: 1048.16
• IUPAC Name: tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate;methyl 4-(3,5-dichlorophenyl)-5,5,5-trifluoro-4-hydroxypent-2-ynoate;[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
• SMILES: COC(=O)C#CC(O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F.Cc1cc(B(O)O)ccc1C(=O)OC(C)(C)C.Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)ccc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H19Cl2F3O4.C12H17BO4.C12H7Cl2F3O3/c1-12-7-13(5-6-17(12)19(29)31-21(2,3)4)18-11-22(23(26,27)28,32-20(18)30)14-8-15(24)10-16(25)9-14;1-8-7-9(13(15)16)5-6-10(8)11(14)17-12(2,3)4;1-20-10(18)2-3-11(19,12(15,16)17)7-4-8(13)6-9(14)5-7/h5-11H,1-4H3;5-7,15-16H,1-4H3;4-6,19H,1H3
• InChIKey: KJBDOUGATOJOAS-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.46
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate;methyl 4-(3,5-dichlorophenyl)-5,5,5-trifluoro-4-hydroxypent-2-ynoate;[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?

The IUPAC name of tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate;methyl 4-(3,5-dichlorophenyl)-5,5,5-trifluoro-4-hydroxypent-2-ynoate;[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid (CID 159149153) is tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate;methyl 4-(3,5-dichlorophenyl)-5,5,5-trifluoro-4-hydroxypent-2-ynoate;[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid.

What is the SMILES notation for tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate;methyl 4-(3,5-dichlorophenyl)-5,5,5-trifluoro-4-hydroxypent-2-ynoate;[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?

The canonical SMILES for tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate;methyl 4-(3,5-dichlorophenyl)-5,5,5-trifluoro-4-hydroxypent-2-ynoate;[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid is COC(=O)C#CC(O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F.Cc1cc(B(O)O)ccc1C(=O)OC(C)(C)C.Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2=O)ccc1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate;methyl 4-(3,5-dichlorophenyl)-5,5,5-trifluoro-4-hydroxypent-2-ynoate;[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?

The InChIKey is KJBDOUGATOJOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3O4.C12H17BO4.C12H7Cl2F3O3/c1-12-7-13(5-6-17(12)19(29)31-21(2,3)4)18-11-22(23(26,27)28,32-20(18)30)14-8-15(24)10-16(25)9-14;1-8-7-9(13(15)16)5-6-10(8)11(14)17-12(2,3)4;1-20-10(18)2-3-11(19,12(15,16)17)7-4-8(13)6-9(14)5-7/h5-11H,1-4H3;5-7,15-16H,1-4H3;4-6,19H,1H3.

What are the key properties of tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate;methyl 4-(3,5-dichlorophenyl)-5,5,5-trifluoro-4-hydroxypent-2-ynoate;[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid?

tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate;methyl 4-(3,5-dichlorophenyl)-5,5,5-trifluoro-4-hydroxypent-2-ynoate;[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid has a molecular weight of 1050.46 g/mol, XLogP of 10.20, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)furan-3-yl]-2-methylbenzoate;methyl 4-(3,5-dichlorophenyl)-5,5,5-trifluoro-4-hydroxypent-2-ynoate;[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid is sourced from PubChem (CID 159149153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).