5-[3-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,2,2,3,3-hexafluoropropyl]-2-phenylisoindole-1,3-dione

C31H16F6N2O4 — CID 636075

IUPAC5-[3-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,2,2,3,3-hexafluoropropyl]-2-phenylisoindole-1,3-dione
SMILESO=C1c2ccc(C(F)(F)C(F)(F)C(F)(F)c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)cc2C(=O)N1c1ccccc1
InChIInChI=1S/C31H16F6N2O4/c32-29(33,17-11-13-21-23(15-17)27(42)38(25(21)40)19-7-3-1-4-8-19)31(36,37)30(34,35)18-12-14-22-24(16-18)28(43)39(26(22)41)20-9-5-2-6-10-20/h1-16H
InChIKeyRTPUUXTTZZRLLT-UHFFFAOYSA-N
MW594.47 g/mol
LogP6.81
Rot. Bonds6

About 5-[3-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,2,2,3,3-hexafluoropropyl]-2-phenylisoindole-1,3-dione

5-[3-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,2,2,3,3-hexafluoropropyl]-2-phenylisoindole-1,3-dione (PubChem CID 636075) has the molecular formula C31H16F6N2O4 and a molecular weight of 594.47 g/mol. Its IUPAC name is 5-[3-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,2,2,3,3-hexafluoropropyl]-2-phenylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[3-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,2,2,3,3-hexafluoropropyl]-2-phenylisoindole-1,3-dione
PubChem CID636075
Molecular FormulaC31H16F6N2O4
Molecular Weight594.47 g/mol
Exact Mass594.10
IUPAC Name5-[3-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,2,2,3,3-hexafluoropropyl]-2-phenylisoindole-1,3-dione
SMILESO=C1c2ccc(C(F)(F)C(F)(F)C(F)(F)c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)cc2C(=O)N1c1ccccc1
InChIInChI=1S/C31H16F6N2O4/c32-29(33,17-11-13-21-23(15-17)27(42)38(25(21)40)19-7-3-1-4-8-19)31(36,37)30(34,35)18-12-14-22-24(16-18)28(43)39(26(22)41)20-9-5-2-6-10-20/h1-16H
InChIKeyRTPUUXTTZZRLLT-UHFFFAOYSA-N
XLogP6.81
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.47
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,2,2,3,3-hexafluoropropyl]-2-phenylisoindole-1,3-dione?
The IUPAC name of 5-[3-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,2,2,3,3-hexafluoropropyl]-2-phenylisoindole-1,3-dione (CID 636075) is 5-[3-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,2,2,3,3-hexafluoropropyl]-2-phenylisoindole-1,3-dione.
What is the SMILES notation for 5-[3-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,2,2,3,3-hexafluoropropyl]-2-phenylisoindole-1,3-dione?
The canonical SMILES for 5-[3-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,2,2,3,3-hexafluoropropyl]-2-phenylisoindole-1,3-dione is O=C1c2ccc(C(F)(F)C(F)(F)C(F)(F)c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)cc2C(=O)N1c1ccccc1.
What is the InChIKey of 5-[3-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,2,2,3,3-hexafluoropropyl]-2-phenylisoindole-1,3-dione?
The InChIKey is RTPUUXTTZZRLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16F6N2O4/c32-29(33,17-11-13-21-23(15-17)27(42)38(25(21)40)19-7-3-1-4-8-19)31(36,37)30(34,35)18-12-14-22-24(16-18)28(43)39(26(22)41)20-9-5-2-6-10-20/h1-16H.
What are the key properties of 5-[3-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,2,2,3,3-hexafluoropropyl]-2-phenylisoindole-1,3-dione?
5-[3-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,2,2,3,3-hexafluoropropyl]-2-phenylisoindole-1,3-dione has a molecular weight of 594.47 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,2,2,3,3-hexafluoropropyl]-2-phenylisoindole-1,3-dione is sourced from PubChem (CID 636075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).