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

C31H16F6N2O4 — CID 2179822

IUPAC5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylisoindole-1,3-dione
SMILESO=C1c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1c1ccccc1
InChIInChI=1S/C31H16F6N2O4/c32-30(33,34)29(31(35,36)37,17-11-13-21-23(15-17)27(42)38(25(21)40)19-7-3-1-4-8-19)18-12-14-22-24(16-18)28(43)39(26(22)41)20-9-5-2-6-10-20/h1-16H
InChIKeyBWWKIHPFEPSJLG-UHFFFAOYSA-N
MW594.47 g/mol
LogP6.70
Rot. Bonds4

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

5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylisoindole-1,3-dione (PubChem CID 2179822) has the molecular formula C31H16F6N2O4 and a molecular weight of 594.47 g/mol. Its IUPAC name is 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylisoindole-1,3-dione
PubChem CID2179822
Molecular FormulaC31H16F6N2O4
Molecular Weight594.47 g/mol
Exact Mass594.10
IUPAC Name5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylisoindole-1,3-dione
SMILESO=C1c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1c1ccccc1
InChIInChI=1S/C31H16F6N2O4/c32-30(33,34)29(31(35,36)37,17-11-13-21-23(15-17)27(42)38(25(21)40)19-7-3-1-4-8-19)18-12-14-22-24(16-18)28(43)39(26(22)41)20-9-5-2-6-10-20/h1-16H
InChIKeyBWWKIHPFEPSJLG-UHFFFAOYSA-N
XLogP6.70
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.47
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylisoindole-1,3-dione with MolForge

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Related Compounds

2-(2-(2-phenylethyl)phenyl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 10616182
2-[4-[[4-(1,3-Dioxoisoindol-2-yl)phenyl]diselanyl]phenyl]isoindole-1,3-dione
CID 155531138
2-[[4-[2-[4-(2,4-Difluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469755
2-[[4-[2-[4-(2-Fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469871
2-[[4-[2-[4-[2-(Trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469873
2-[[4-[2-[4-[4-(Trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469931
2-[[4-[2-[4-(4-Fluorophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469934
N,N'-(Methylenedi-p-phenylene)diphthalimide
CID 261847
1,2-Bis(phthalamido)benzene
CID 142221
2-(2-Methylphenyl)-5-[2-(2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 1039704
2-(2,7-dimethyl-1H-isoindole-1,3(2H)-dio ne
CID 9900551
2,4-diphenyl-1H-benzo[f]isoindole-1,3(2H)-dione
CID 12254618

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylisoindole-1,3-dione?
The IUPAC name of 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylisoindole-1,3-dione (CID 2179822) is 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylisoindole-1,3-dione.
What is the SMILES notation for 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylisoindole-1,3-dione?
The canonical SMILES for 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylisoindole-1,3-dione is O=C1c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1c1ccccc1.
What is the InChIKey of 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylisoindole-1,3-dione?
The InChIKey is BWWKIHPFEPSJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16F6N2O4/c32-30(33,34)29(31(35,36)37,17-11-13-21-23(15-17)27(42)38(25(21)40)19-7-3-1-4-8-19)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-[2-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylisoindole-1,3-dione?
5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylisoindole-1,3-dione has a molecular weight of 594.47 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dioxo-2-phenylisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-phenylisoindole-1,3-dione is sourced from PubChem (CID 2179822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).