(1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate

C115H114F24O33 — CID 158327161

About (1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate

(1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate (PubChem CID 158327161) has the molecular formula C115H114F24O33 and a molecular weight of 2480.10 g/mol. Its IUPAC name is (1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: (1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate
• PubChem CID: 158327161
• Molecular Formula: C115H114F24O33
• Molecular Weight: 2480.10 g/mol
• Exact Mass: 2478.69
• IUPAC Name: (1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F.C=C(C)C(=O)OC(CC)CC(O)(C(F)(F)F)C(F)(F)F.C=C(C)C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F.C=C(C)C(=O)OCCCC(O)(C(F)(F)F)C(F)(F)F.C=C(C)C(=O)Oc1ccc2c(c1)COC2=O.C=C(C)C(=O)Oc1ccc2c(c1)OC(=O)C2.C=C(C)C(=O)Oc1cccc2c1C(=O)CC2.C=C(C)C(=O)Oc1cccc2c1CC(=O)C2.C=C(C)C(=O)Oc1cccc2c1CCC2=O.C=C(C)C(=O)Oc1cccc2c1OC(=O)C2
• InChI: InChI=1S/3C13H12O3.3C12H10O4.C11H14F6O3.2C10H12F6O3.C9H10F6O3/c1-8(2)13(15)16-12-5-3-4-9-6-10(14)7-11(9)12;1-8(2)13(15)16-12-5-3-4-9-10(12)6-7-11(9)14;1-8(2)13(15)16-11-5-3-4-9-6-7-10(14)12(9)11;1-7(2)11(13)16-9-3-4-10-8(5-9)6-15-12(10)14;1-7(2)12(14)15-9-4-3-8-5-11(13)16-10(8)6-9;1-7(2)12(14)15-9-5-3-4-8-6-10(13)16-11(8)9;1-4-7(20-8(18)6(2)3)5-9(19,10(12,13)14)11(15,16)17;1-5(2)7(17)19-6(3)4-8(18,9(11,12)13)10(14,15)16;1-6(2)7(17)19-5-3-4-8(18,9(11,12)13)10(14,15)16;1-5(2)6(16)18-4-3-7(17,8(10,11)12)9(13,14)15/h3*3-5H,1,6-7H2,2H3;3-5H,1,6H2,2H3;3-4,6H,1,5H2,2H3;3-5H,1,6H2,2H3;7,19H,2,4-5H2,1,3H3;6,18H,1,4H2,2-3H3;18H,1,3-5H2,2H3;17H,1,3-4H2,2H3
• InChIKey: GPNZUJCQLKFLJY-UHFFFAOYSA-N
• XLogP: 22.49
• TPSA: 474.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2480.10
LogP ≤ 5	22.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate?

The IUPAC name of (1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate (CID 158327161) is (1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate.

What is the SMILES notation for (1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate?

The canonical SMILES for (1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CC(O)(C(F)(F)F)C(F)(F)F.C=C(C)C(=O)OC(CC)CC(O)(C(F)(F)F)C(F)(F)F.C=C(C)C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F.C=C(C)C(=O)OCCCC(O)(C(F)(F)F)C(F)(F)F.C=C(C)C(=O)Oc1ccc2c(c1)COC2=O.C=C(C)C(=O)Oc1ccc2c(c1)OC(=O)C2.C=C(C)C(=O)Oc1cccc2c1C(=O)CC2.C=C(C)C(=O)Oc1cccc2c1CC(=O)C2.C=C(C)C(=O)Oc1cccc2c1CCC2=O.C=C(C)C(=O)Oc1cccc2c1OC(=O)C2.

What is the InChIKey of (1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate?

The InChIKey is GPNZUJCQLKFLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H12O3.3C12H10O4.C11H14F6O3.2C10H12F6O3.C9H10F6O3/c1-8(2)13(15)16-12-5-3-4-9-6-10(14)7-11(9)12;1-8(2)13(15)16-12-5-3-4-9-10(12)6-7-11(9)14;1-8(2)13(15)16-11-5-3-4-9-6-7-10(14)12(9)11;1-7(2)11(13)16-9-3-4-10-8(5-9)6-15-12(10)14;1-7(2)12(14)15-9-4-3-8-5-11(13)16-10(8)6-9;1-7(2)12(14)15-9-5-3-4-8-6-10(13)16-11(8)9;1-4-7(20-8(18)6(2)3)5-9(19,10(12,13)14)11(15,16)17;1-5(2)7(17)19-6(3)4-8(18,9(11,12)13)10(14,15)16;1-6(2)7(17)19-5-3-4-8(18,9(11,12)13)10(14,15)16;1-5(2)6(16)18-4-3-7(17,8(10,11)12)9(13,14)15/h3*3-5H,1,6-7H2,2H3;3-5H,1,6H2,2H3;3-4,6H,1,5H2,2H3;3-5H,1,6H2,2H3;7,19H,2,4-5H2,1,3H3;6,18H,1,4H2,2-3H3;18H,1,3-5H2,2H3;17H,1,3-4H2,2H3.

What are the key properties of (1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate?

(1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate has a molecular weight of 2480.10 g/mol, XLogP of 22.49, 30 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (1-oxo-3H-2-benzofuran-5-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-6-yl) 2-methylprop-2-enoate;(2-oxo-3H-1-benzofuran-7-yl) 2-methylprop-2-enoate;(1-oxo-2,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(2-oxo-1,3-dihydroinden-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-4-yl) 2-methylprop-2-enoate;[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-methylprop-2-enoate;[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-3-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-methylprop-2-enoate;[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 158327161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).