[5-[3-acetyloxy-4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2-methylphenyl] acetate

C37H24F6N2O8 — CID 89309126

IUPAC[5-[3-acetyloxy-4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1cc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(OC(C)=O)c2)ccc1C
InChIInChI=1S/C37H24F6N2O8/c1-17-5-6-20(13-29(17)52-18(2)46)21-7-12-28(30(14-21)53-19(3)47)45-33(50)25-11-9-23(16-27(25)34(45)51)35(36(38,39)40,37(41,42)43)22-8-10-24-26(15-22)32(49)44(4)31(24)48/h5-16H,1-4H3
InChIKeyMLTMOJGAVOUCCU-UHFFFAOYSA-N
MW738.59 g/mol
LogP6.95
Rot. Bonds6

About [5-[3-acetyloxy-4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2-methylphenyl] acetate

[5-[3-acetyloxy-4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2-methylphenyl] acetate (PubChem CID 89309126) has the molecular formula C37H24F6N2O8 and a molecular weight of 738.59 g/mol. Its IUPAC name is [5-[3-acetyloxy-4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[5-[3-acetyloxy-4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2-methylphenyl] acetate
PubChem CID89309126
Molecular FormulaC37H24F6N2O8
Molecular Weight738.59 g/mol
Exact Mass738.14
IUPAC Name[5-[3-acetyloxy-4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1cc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(OC(C)=O)c2)ccc1C
InChIInChI=1S/C37H24F6N2O8/c1-17-5-6-20(13-29(17)52-18(2)46)21-7-12-28(30(14-21)53-19(3)47)45-33(50)25-11-9-23(16-27(25)34(45)51)35(36(38,39)40,37(41,42)43)22-8-10-24-26(15-22)32(49)44(4)31(24)48/h5-16H,1-4H3
InChIKeyMLTMOJGAVOUCCU-UHFFFAOYSA-N
XLogP6.95
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.59
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[3-acetyloxy-4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2-methylphenyl] acetate?
The IUPAC name of [5-[3-acetyloxy-4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2-methylphenyl] acetate (CID 89309126) is [5-[3-acetyloxy-4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2-methylphenyl] acetate.
What is the SMILES notation for [5-[3-acetyloxy-4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2-methylphenyl] acetate?
The canonical SMILES for [5-[3-acetyloxy-4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2-methylphenyl] acetate is CC(=O)Oc1cc(-c2ccc(N3C(=O)c4ccc(C(c5ccc6c(c5)C(=O)N(C)C6=O)(C(F)(F)F)C(F)(F)F)cc4C3=O)c(OC(C)=O)c2)ccc1C.
What is the InChIKey of [5-[3-acetyloxy-4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2-methylphenyl] acetate?
The InChIKey is MLTMOJGAVOUCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24F6N2O8/c1-17-5-6-20(13-29(17)52-18(2)46)21-7-12-28(30(14-21)53-19(3)47)45-33(50)25-11-9-23(16-27(25)34(45)51)35(36(38,39)40,37(41,42)43)22-8-10-24-26(15-22)32(49)44(4)31(24)48/h5-16H,1-4H3.
What are the key properties of [5-[3-acetyloxy-4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2-methylphenyl] acetate?
[5-[3-acetyloxy-4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2-methylphenyl] acetate has a molecular weight of 738.59 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-acetyloxy-4-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2-methylphenyl] acetate is sourced from PubChem (CID 89309126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).