5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate;methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate

C72H52F6N4O18 — CID 157476393

About 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate;methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate

5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate;methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate (PubChem CID 157476393) has the molecular formula C72H52F6N4O18 and a molecular weight of 1375.21 g/mol. Its IUPAC name is 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate;methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate.

Molecular Properties

• Compound Name: 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate;methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate
• PubChem CID: 157476393
• Molecular Formula: C72H52F6N4O18
• Molecular Weight: 1375.21 g/mol
• Exact Mass: 1374.32
• IUPAC Name: 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate;methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate
• SMILES: CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.COC(=O)c1cc(C)ccc1-c1ccc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)cc1C(=O)OC.COC(=O)c1cc(N)ccc1-c1ccc(N)cc1C(=O)OC
• InChI: InChI=1S/C37H27F3N2O8.C19H9F3O6.C16H16N2O4/c1-18-6-10-22(28(14-18)34(47)49-4)23-13-9-21(17-29(23)35(48)50-5)42-32(45)25-12-8-20(16-27(25)33(42)46)36(2,37(38,39)40)19-7-11-24-26(15-19)31(44)41(3)30(24)43;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;1-21-15(19)13-7-9(17)3-5-11(13)12-6-4-10(18)8-14(12)16(20)22-2/h6-17H,1-5H3;2-7H,1H3;3-8H,17-18H2,1-2H3
• InChIKey: BVQGSUFCFGSTCL-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 318.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.21
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate;methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate?

The IUPAC name of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate;methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate (CID 157476393) is 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate;methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate.

What is the SMILES notation for 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate;methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate?

The canonical SMILES for 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate;methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate is CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.COC(=O)c1cc(C)ccc1-c1ccc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)cc1C(=O)OC.COC(=O)c1cc(N)ccc1-c1ccc(N)cc1C(=O)OC.

What is the InChIKey of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate;methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate?

The InChIKey is BVQGSUFCFGSTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27F3N2O8.C19H9F3O6.C16H16N2O4/c1-18-6-10-22(28(14-18)34(47)49-4)23-13-9-21(17-29(23)35(48)50-5)42-32(45)25-12-8-20(16-27(25)33(42)46)36(2,37(38,39)40)19-7-11-24-26(15-19)31(44)41(3)30(24)43;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;1-21-15(19)13-7-9(17)3-5-11(13)12-6-4-10(18)8-14(12)16(20)22-2/h6-17H,1-5H3;2-7H,1H3;3-8H,17-18H2,1-2H3.

What are the key properties of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate;methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate?

5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate;methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate has a molecular weight of 1375.21 g/mol, XLogP of 11.40, 11 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate;methyl 2-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]-2-methoxycarbonylphenyl]-5-methylbenzoate is sourced from PubChem (CID 157476393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).