[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

C35H22F6N2O8 — CID 20588767

About [4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 20588767) has the molecular formula C35H22F6N2O8 and a molecular weight of 712.55 g/mol. Its IUPAC name is [4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 20588767
• Molecular Formula: C35H22F6N2O8
• Molecular Weight: 712.55 g/mol
• Exact Mass: 712.13
• IUPAC Name: [4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
• SMILES: CN1C(=O)c2ccc(OCOc3ccc(C(c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2C1=O
• InChI: InChI=1S/C35H22F6N2O8/c1-42-28(44)24-13-3-18(15-26(24)30(42)46)32(48)51-22-10-6-20(7-11-22)33(34(36,37)38,35(39,40)41)19-4-8-21(9-5-19)49-17-50-23-12-14-25-27(16-23)31(47)43(2)29(25)45/h3-16H,17H2,1-2H3
• InChIKey: CSXBQXNVCXQNOS-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 119.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.55
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 20588767) is [4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is CN1C(=O)c2ccc(OCOc3ccc(C(c4ccc(OC(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2C1=O.

What is the InChIKey of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is CSXBQXNVCXQNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22F6N2O8/c1-42-28(44)24-13-3-18(15-26(24)30(42)46)32(48)51-22-10-6-20(7-11-22)33(34(36,37)38,35(39,40)41)19-4-8-21(9-5-19)49-17-50-23-12-14-25-27(16-23)31(47)43(2)29(25)45/h3-16H,17H2,1-2H3.

What are the key properties of [4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?

[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 712.55 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1,1,1,3,3,3-hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 20588767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).