2-(3-acetylphenyl)-5-[2-[2-(3-acetylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

C35H20F6N2O6 — CID 18006034

IUPAC2-(3-acetylphenyl)-5-[2-[2-(3-acetylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESCC(=O)c1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4cccc(C(C)=O)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C35H20F6N2O6/c1-17(44)19-5-3-7-23(13-19)42-29(46)25-11-9-21(15-27(25)31(42)48)33(34(36,37)38,35(39,40)41)22-10-12-26-28(16-22)32(49)43(30(26)47)24-8-4-6-20(14-24)18(2)45/h3-16H,1-2H3
InChIKeyVXBPDJQBXMMETC-UHFFFAOYSA-N
MW678.54 g/mol
LogP7.10
Rot. Bonds6

About 2-(3-acetylphenyl)-5-[2-[2-(3-acetylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

2-(3-acetylphenyl)-5-[2-[2-(3-acetylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (PubChem CID 18006034) has the molecular formula C35H20F6N2O6 and a molecular weight of 678.54 g/mol. Its IUPAC name is 2-(3-acetylphenyl)-5-[2-[2-(3-acetylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-acetylphenyl)-5-[2-[2-(3-acetylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
PubChem CID18006034
Molecular FormulaC35H20F6N2O6
Molecular Weight678.54 g/mol
Exact Mass678.12
IUPAC Name2-(3-acetylphenyl)-5-[2-[2-(3-acetylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESCC(=O)c1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4cccc(C(C)=O)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C35H20F6N2O6/c1-17(44)19-5-3-7-23(13-19)42-29(46)25-11-9-21(15-27(25)31(42)48)33(34(36,37)38,35(39,40)41)22-10-12-26-28(16-22)32(49)43(30(26)47)24-8-4-6-20(14-24)18(2)45/h3-16H,1-2H3
InChIKeyVXBPDJQBXMMETC-UHFFFAOYSA-N
XLogP7.10
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.54
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenyl)-5-[2-[2-(3-acetylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-(3-acetylphenyl)-5-[2-[2-(3-acetylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (CID 18006034) is 2-(3-acetylphenyl)-5-[2-[2-(3-acetylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(3-acetylphenyl)-5-[2-[2-(3-acetylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(3-acetylphenyl)-5-[2-[2-(3-acetylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is CC(=O)c1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4cccc(C(C)=O)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1.
What is the InChIKey of 2-(3-acetylphenyl)-5-[2-[2-(3-acetylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The InChIKey is VXBPDJQBXMMETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20F6N2O6/c1-17(44)19-5-3-7-23(13-19)42-29(46)25-11-9-21(15-27(25)31(42)48)33(34(36,37)38,35(39,40)41)22-10-12-26-28(16-22)32(49)43(30(26)47)24-8-4-6-20(14-24)18(2)45/h3-16H,1-2H3.
What are the key properties of 2-(3-acetylphenyl)-5-[2-[2-(3-acetylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
2-(3-acetylphenyl)-5-[2-[2-(3-acetylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione has a molecular weight of 678.54 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenyl)-5-[2-[2-(3-acetylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 18006034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).