1-benzofuran-5-yl 2,2-dimethylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(3-oxo-1-benzofuran-5-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(4-oxo-2,3-dihydrochromen-6-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate

C132H165F3O34 — CID 157191641

About 1-benzofuran-5-yl 2,2-dimethylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(3-oxo-1-benzofuran-5-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(4-oxo-2,3-dihydrochromen-6-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate

1-benzofuran-5-yl 2,2-dimethylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(3-oxo-1-benzofuran-5-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(4-oxo-2,3-dihydrochromen-6-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate (PubChem CID 157191641) has the molecular formula C132H165F3O34 and a molecular weight of 2352.73 g/mol. Its IUPAC name is 1-benzofuran-5-yl 2,2-dimethylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(3-oxo-1-benzofuran-5-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(4-oxo-2,3-dihydrochromen-6-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate.

Molecular Properties

• Compound Name: 1-benzofuran-5-yl 2,2-dimethylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(3-oxo-1-benzofuran-5-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(4-oxo-2,3-dihydrochromen-6-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate
• PubChem CID: 157191641
• Molecular Formula: C132H165F3O34
• Molecular Weight: 2352.73 g/mol
• Exact Mass: 2351.11
• IUPAC Name: 1-benzofuran-5-yl 2,2-dimethylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(3-oxo-1-benzofuran-5-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(4-oxo-2,3-dihydrochromen-6-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1C(=O)Oc2ccccc21.CCC(C)(C)C(=O)OC1CC(=O)Oc2ccccc21.CCC(C)(C)C(=O)OC1CC(=O)c2ccccc21.CCC(C)(C)C(=O)OC1COc2ccccc21.CCC(C)(C)C(=O)Oc1cc(=O)oc2ccccc12.CCC(C)(C)C(=O)Oc1ccc2c(c1)C(=O)CCO2.CCC(C)(C)C(=O)Oc1ccc2c(c1)C(=O)CO2.CCC(C)(C)C(=O)Oc1ccc2occc2c1.CCC(C)C(=O)O.CCC(C)C(=O)OC(C)CC(C)(O)C(F)(F)F
• InChI: InChI=1S/2C15H18O4.C15H16O4.C15H18O3.2C14H16O4.C14H16O3.C14H18O3.C11H19F3O3.C5H10O2/c1-4-15(2,3)14(17)19-10-5-6-13-11(9-10)12(16)7-8-18-13;2*1-4-15(2,3)14(17)19-12-9-13(16)18-11-8-6-5-7-10(11)12;1-4-15(2,3)14(17)18-13-9-12(16)10-7-5-6-8-11(10)13;1-4-14(2,3)13(16)18-9-5-6-12-10(7-9)11(15)8-17-12;1-4-14(2,3)13(16)18-11-9-7-5-6-8-10(9)17-12(11)15;1-4-14(2,3)13(15)17-11-5-6-12-10(9-11)7-8-16-12;1-4-14(2,3)13(15)17-12-9-16-11-8-6-5-7-10(11)12;1-5-7(2)9(15)17-8(3)6-10(4,16)11(12,13)14;1-3-4(2)5(6)7/h5-6,9H,4,7-8H2,1-3H3;5-8,12H,4,9H2,1-3H3;5-9H,4H2,1-3H3;5-8,13H,4,9H2,1-3H3;5-7H,4,8H2,1-3H3;5-8,11H,4H2,1-3H3;5-9H,4H2,1-3H3;5-8,12H,4,9H2,1-3H3;7-8,16H,5-6H2,1-4H3;4H,3H2,1-2H3,(H,6,7)
• InChIKey: APTNLWYALSNBGW-UHFFFAOYSA-N
• XLogP: 28.33
• TPSA: 469.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2352.73
LogP ≤ 5	28.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-5-yl 2,2-dimethylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(3-oxo-1-benzofuran-5-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(4-oxo-2,3-dihydrochromen-6-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate?

The IUPAC name of 1-benzofuran-5-yl 2,2-dimethylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(3-oxo-1-benzofuran-5-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(4-oxo-2,3-dihydrochromen-6-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate (CID 157191641) is 1-benzofuran-5-yl 2,2-dimethylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(3-oxo-1-benzofuran-5-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(4-oxo-2,3-dihydrochromen-6-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate.

What is the SMILES notation for 1-benzofuran-5-yl 2,2-dimethylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(3-oxo-1-benzofuran-5-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(4-oxo-2,3-dihydrochromen-6-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate?

The canonical SMILES for 1-benzofuran-5-yl 2,2-dimethylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(3-oxo-1-benzofuran-5-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(4-oxo-2,3-dihydrochromen-6-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate is CCC(C)(C)C(=O)OC1C(=O)Oc2ccccc21.CCC(C)(C)C(=O)OC1CC(=O)Oc2ccccc21.CCC(C)(C)C(=O)OC1CC(=O)c2ccccc21.CCC(C)(C)C(=O)OC1COc2ccccc21.CCC(C)(C)C(=O)Oc1cc(=O)oc2ccccc12.CCC(C)(C)C(=O)Oc1ccc2c(c1)C(=O)CCO2.CCC(C)(C)C(=O)Oc1ccc2c(c1)C(=O)CO2.CCC(C)(C)C(=O)Oc1ccc2occc2c1.CCC(C)C(=O)O.CCC(C)C(=O)OC(C)CC(C)(O)C(F)(F)F.

What is the InChIKey of 1-benzofuran-5-yl 2,2-dimethylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(3-oxo-1-benzofuran-5-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(4-oxo-2,3-dihydrochromen-6-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate?

The InChIKey is APTNLWYALSNBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H18O4.C15H16O4.C15H18O3.2C14H16O4.C14H16O3.C14H18O3.C11H19F3O3.C5H10O2/c1-4-15(2,3)14(17)19-10-5-6-13-11(9-10)12(16)7-8-18-13;2*1-4-15(2,3)14(17)19-12-9-13(16)18-11-8-6-5-7-10(11)12;1-4-15(2,3)14(17)18-13-9-12(16)10-7-5-6-8-11(10)13;1-4-14(2,3)13(16)18-9-5-6-12-10(7-9)11(15)8-17-12;1-4-14(2,3)13(16)18-11-9-7-5-6-8-10(9)17-12(11)15;1-4-14(2,3)13(15)17-11-5-6-12-10(9-11)7-8-16-12;1-4-14(2,3)13(15)17-12-9-16-11-8-6-5-7-10(11)12;1-5-7(2)9(15)17-8(3)6-10(4,16)11(12,13)14;1-3-4(2)5(6)7/h5-6,9H,4,7-8H2,1-3H3;5-8,12H,4,9H2,1-3H3;5-9H,4H2,1-3H3;5-8,13H,4,9H2,1-3H3;5-7H,4,8H2,1-3H3;5-8,11H,4H2,1-3H3;5-9H,4H2,1-3H3;5-8,12H,4,9H2,1-3H3;7-8,16H,5-6H2,1-4H3;4H,3H2,1-2H3,(H,6,7).

What are the key properties of 1-benzofuran-5-yl 2,2-dimethylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(3-oxo-1-benzofuran-5-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(4-oxo-2,3-dihydrochromen-6-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate?

1-benzofuran-5-yl 2,2-dimethylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(3-oxo-1-benzofuran-5-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(4-oxo-2,3-dihydrochromen-6-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate has a molecular weight of 2352.73 g/mol, XLogP of 28.33, 31 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran-5-yl 2,2-dimethylbutanoate;2,3-dihydro-1-benzofuran-3-yl 2,2-dimethylbutanoate;2-methylbutanoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate;(3-oxo-1-benzofuran-5-yl) 2,2-dimethylbutanoate;(2-oxochromen-4-yl) 2,2-dimethylbutanoate;(2-oxo-3,4-dihydrochromen-4-yl) 2,2-dimethylbutanoate;(4-oxo-2,3-dihydrochromen-6-yl) 2,2-dimethylbutanoate;(3-oxo-1,2-dihydroinden-1-yl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2-methylbutanoate is sourced from PubChem (CID 157191641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).