4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate

C41H27F3N2O8 — CID 163441929

About 4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate

4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate (PubChem CID 163441929) has the molecular formula C41H27F3N2O8 and a molecular weight of 732.67 g/mol. Its IUPAC name is 4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate
• PubChem CID: 163441929
• Molecular Formula: C41H27F3N2O8
• Molecular Weight: 732.67 g/mol
• Exact Mass: 732.17
• IUPAC Name: 4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate
• SMILES: Cc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(N4C(=O)c5ccc(C(C)(c6ccc7c(c6)C(=O)N(C)C7=O)C(F)(F)F)cc5C4=O)cc3)cc2)cc1
• InChI: InChI=1S/C41H27F3N2O8/c1-22-4-14-28(15-5-22)53-38(51)23-6-8-24(9-7-23)39(52)54-29-16-12-27(13-17-29)46-36(49)31-19-11-26(21-33(31)37(46)50)40(2,41(42,43)44)25-10-18-30-32(20-25)35(48)45(3)34(30)47/h4-21H,1-3H3
• InChIKey: AZHATUWNYCORLZ-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 127.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.67
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate?

The IUPAC name of 4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate (CID 163441929) is 4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate?

The canonical SMILES for 4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate is Cc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(N4C(=O)c5ccc(C(C)(c6ccc7c(c6)C(=O)N(C)C7=O)C(F)(F)F)cc5C4=O)cc3)cc2)cc1.

What is the InChIKey of 4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate?

The InChIKey is AZHATUWNYCORLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27F3N2O8/c1-22-4-14-28(15-5-22)53-38(51)23-6-8-24(9-7-23)39(52)54-29-16-12-27(13-17-29)46-36(49)31-19-11-26(21-33(31)37(46)50)40(2,41(42,43)44)25-10-18-30-32(20-25)35(48)45(3)34(30)47/h4-21H,1-3H3.

What are the key properties of 4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate?

4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate has a molecular weight of 732.67 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl] 1-O-(4-methylphenyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 163441929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).