3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methyl-N-(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)benzamide

C36H21F6N3O6 — CID 22979674

IUPAC3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methyl-N-(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)benzamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)C(=O)C3)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C36H21F6N3O6/c1-16-9-18(29(47)43-21-6-3-17-12-28(46)25(17)15-21)11-22(10-16)45-32(50)24-8-5-20(14-27(24)33(45)51)34(35(37,38)39,36(40,41)42)19-4-7-23-26(13-19)31(49)44(2)30(23)48/h3-11,13-15H,12H2,1-2H3,(H,43,47)
InChIKeyRPFPSLOADUYXPW-UHFFFAOYSA-N
MW705.57 g/mol
LogP6.42
Rot. Bonds5

About 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methyl-N-(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)benzamide

3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methyl-N-(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)benzamide (PubChem CID 22979674) has the molecular formula C36H21F6N3O6 and a molecular weight of 705.57 g/mol. Its IUPAC name is 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methyl-N-(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)benzamide.

Molecular Properties

Compound Name3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methyl-N-(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)benzamide
PubChem CID22979674
Molecular FormulaC36H21F6N3O6
Molecular Weight705.57 g/mol
Exact Mass705.13
IUPAC Name3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methyl-N-(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)benzamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)C(=O)C3)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C36H21F6N3O6/c1-16-9-18(29(47)43-21-6-3-17-12-28(46)25(17)15-21)11-22(10-16)45-32(50)24-8-5-20(14-27(24)33(45)51)34(35(37,38)39,36(40,41)42)19-4-7-23-26(13-19)31(49)44(2)30(23)48/h3-11,13-15H,12H2,1-2H3,(H,43,47)
InChIKeyRPFPSLOADUYXPW-UHFFFAOYSA-N
XLogP6.42
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.57
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methyl-N-(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)benzamide with MolForge

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Related Compounds

4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-(3,4,5-trimethylphenyl)prop-2-enoyl]phenyl]benzamide
CID 168289312
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]benzamide
CID 168284410
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)prop-2-enoyl]phenyl]benzamide
CID 168289970
5,5'-carbonylbis[2-(3-acetylphenyl)-1H-isoindole-1,3(2H)-dione]
CID 1039702
5,5'-carbonylbis[2-(3,4-dimethylphenyl)-1H-isoindole-1,3(2H)-dione]
CID 2832507
1H-Isoindole-1,3(2H)-dione, 5,5'-carbonylbis[2-(4-acetylphenyl)-
CID 1380691
N-[4-[5-[2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenyl]acetamide
CID 2831561
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]benzamide
CID 168287517
5,5'-carbonylbis[2-(3-methylphenyl)-1H-isoindole-1,3(2H)-dione]
CID 1097516
5,5'-(Hexafluoroisopropylidene)bis(2-phenylisoindoline-1,3-dione)
CID 2179822
2,2'-[(1,1,1,3,3,3-hexafluoro-2,2-propanediyl)di-4,1-phenylene]bis(1H-isoindole-1,3(2H)-dione)
CID 2179823
5-Naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 139094581

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methyl-N-(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)benzamide?
The IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methyl-N-(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)benzamide (CID 22979674) is 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methyl-N-(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)benzamide.
What is the SMILES notation for 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methyl-N-(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)benzamide?
The canonical SMILES for 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methyl-N-(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)benzamide is Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)C3)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1.
What is the InChIKey of 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methyl-N-(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)benzamide?
The InChIKey is RPFPSLOADUYXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21F6N3O6/c1-16-9-18(29(47)43-21-6-3-17-12-28(46)25(17)15-21)11-22(10-16)45-32(50)24-8-5-20(14-27(24)33(45)51)34(35(37,38)39,36(40,41)42)19-4-7-23-26(13-19)31(49)44(2)30(23)48/h3-11,13-15H,12H2,1-2H3,(H,43,47).
What are the key properties of 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methyl-N-(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)benzamide?
3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methyl-N-(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)benzamide has a molecular weight of 705.57 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-methyl-N-(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)benzamide is sourced from PubChem (CID 22979674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).