5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

C35H20F6N4O5 — CID 164812962

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(-c2nnc(-c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)o2)cc1
InChIInChI=1S/C35H20F6N4O5/c1-17-3-5-18(6-4-17)27-42-43-28(50-27)19-7-11-22(12-8-19)45-31(48)24-14-10-21(16-26(24)32(45)49)33(34(36,37)38,35(39,40)41)20-9-13-23-25(15-20)30(47)44(2)29(23)46/h3-16H,1-2H3
InChIKeyJOJQJNSGAFKDJH-UHFFFAOYSA-N
MW690.56 g/mol
LogP7.15
Rot. Bonds5

About 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 164812962) has the molecular formula C35H20F6N4O5 and a molecular weight of 690.56 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID164812962
Molecular FormulaC35H20F6N4O5
Molecular Weight690.56 g/mol
Exact Mass690.13
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(-c2nnc(-c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)o2)cc1
InChIInChI=1S/C35H20F6N4O5/c1-17-3-5-18(6-4-17)27-42-43-28(50-27)19-7-11-22(12-8-19)45-31(48)24-14-10-21(16-26(24)32(45)49)33(34(36,37)38,35(39,40)41)20-9-13-23-25(15-20)30(47)44(2)29(23)46/h3-16H,1-2H3
InChIKeyJOJQJNSGAFKDJH-UHFFFAOYSA-N
XLogP7.15
TPSA113.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.56
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (CID 164812962) is 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is Cc1ccc(-c2nnc(-c3ccc(N4C(=O)c5ccc(C(c6ccc7c(c6)C(=O)N(C)C7=O)(C(F)(F)F)C(F)(F)F)cc5C4=O)cc3)o2)cc1.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is JOJQJNSGAFKDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20F6N4O5/c1-17-3-5-18(6-4-17)27-42-43-28(50-27)19-7-11-22(12-8-19)45-31(48)24-14-10-21(16-26(24)32(45)49)33(34(36,37)38,35(39,40)41)20-9-13-23-25(15-20)30(47)44(2)29(23)46/h3-16H,1-2H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 690.56 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 164812962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).