2-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]isoindole-1,3-dione

C31H16F6N2O4 — CID 2179823

IUPAC2-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(C(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C31H16F6N2O4/c32-30(33,34)29(31(35,36)37,17-9-13-19(14-10-17)38-25(40)21-5-1-2-6-22(21)26(38)41)18-11-15-20(16-12-18)39-27(42)23-7-3-4-8-24(23)28(39)43/h1-16H
InChIKeyODWLTEIUKYKEJN-UHFFFAOYSA-N
MW594.47 g/mol
LogP6.70
Rot. Bonds4

About 2-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]isoindole-1,3-dione

2-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 2179823) has the molecular formula C31H16F6N2O4 and a molecular weight of 594.47 g/mol. Its IUPAC name is 2-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]isoindole-1,3-dione
PubChem CID2179823
Molecular FormulaC31H16F6N2O4
Molecular Weight594.47 g/mol
Exact Mass594.10
IUPAC Name2-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(C(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C31H16F6N2O4/c32-30(33,34)29(31(35,36)37,17-9-13-19(14-10-17)38-25(40)21-5-1-2-6-22(21)26(38)41)18-11-15-20(16-12-18)39-27(42)23-7-3-4-8-24(23)28(39)43/h1-16H
InChIKeyODWLTEIUKYKEJN-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 2-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]isoindole-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-[4-(Trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469931
2-[(5E)-5-(3-oxo-2-phenylisoindol-1-ylidene)pent-3-ynyl]isoindole-1,3-dione
CID 25058236
N,N'-(Methylenedi-p-phenylene)diphthalimide
CID 261847
2-[4-[[4-(3-Oxo-1,2-benzoselenazol-2-yl)phenyl]diselanyl]phenyl]-1,2-benzoselenazol-3-one
CID 118736430
N-(2-Biphenylyl)phthalic acid imide
CID 139838
1,2-Bis(phthalamido)benzene
CID 142221
2-Naphthalen-2-yl-isoindole-1,3-dione
CID 220219
N-(4-Isopropylphenyl)phthalimide
CID 619448
2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]isoindole-1,3-dione
CID 122192270
1-Phenyl-1'-[4-(trifluoromethyl)benzoyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 134789250

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]isoindole-1,3-dione (CID 2179823) is 2-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc(C(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]isoindole-1,3-dione?
The InChIKey is ODWLTEIUKYKEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16F6N2O4/c32-30(33,34)29(31(35,36)37,17-9-13-19(14-10-17)38-25(40)21-5-1-2-6-22(21)26(38)41)18-11-15-20(16-12-18)39-27(42)23-7-3-4-8-24(23)28(39)43/h1-16H.
What are the key properties of 2-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]isoindole-1,3-dione?
2-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]isoindole-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 2-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 2179823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).