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

C37H27F3N2O8 — CID 20782890

About 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

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 20782890) has the molecular formula C37H27F3N2O8 and a molecular weight of 684.62 g/mol. Its IUPAC name is 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: 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: 20782890
• Molecular Formula: C37H27F3N2O8
• Molecular Weight: 684.62 g/mol
• Exact Mass: 684.17
• IUPAC Name: 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: 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
• InChI: InChI=1S/C37H27F3N2O8/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/h6-17H,1-5H3
• InChIKey: FJXHFFNVWDCYQT-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 127.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.62
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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 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 20782890) is 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 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 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 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.

What is the InChIKey of 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 FJXHFFNVWDCYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27F3N2O8/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/h6-17H,1-5H3.

What are the key properties of 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?

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 684.62 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 20782890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).