5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione

C41H31F3N2O5 — CID 23396611

IUPAC5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)c(OCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C41H31F3N2O5/c1-24-14-19-34(35(20-24)51-23-33(25-10-6-4-7-11-25)26-12-8-5-9-13-26)46-38(49)30-18-16-28(22-32(30)39(46)50)40(2,41(42,43)44)27-15-17-29-31(21-27)37(48)45(3)36(29)47/h4-22,33H,23H2,1-3H3
InChIKeyDDNSEDGKMYNOAV-UHFFFAOYSA-N
MW688.70 g/mol
LogP8.10
Rot. Bonds8

About 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione

5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 23396611) has the molecular formula C41H31F3N2O5 and a molecular weight of 688.70 g/mol. Its IUPAC name is 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID23396611
Molecular FormulaC41H31F3N2O5
Molecular Weight688.70 g/mol
Exact Mass688.22
IUPAC Name5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)c(OCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C41H31F3N2O5/c1-24-14-19-34(35(20-24)51-23-33(25-10-6-4-7-11-25)26-12-8-5-9-13-26)46-38(49)30-18-16-28(22-32(30)39(46)50)40(2,41(42,43)44)27-15-17-29-31(21-27)37(48)45(3)36(29)47/h4-22,33H,23H2,1-3H3
InChIKeyDDNSEDGKMYNOAV-UHFFFAOYSA-N
XLogP8.10
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.70
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione with MolForge

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Related Compounds

8-fluoro-2-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)-2H-benzo[e]isoindole-1,3-dione
CID 44431184
2-[[4-[2-[4-(2-Ethoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469812
ST002948
CID 983544
5,5'-carbonylbis[2-(2-ethoxyphenyl)-1H-isoindole-1,3(2H)-dione]
CID 1366229
2,6-bis(2-methoxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7(2H,6H)-tetrone
CID 1097764
5,5'-(1,1,1,3,3,3-hexafluoro-2,2-propanediyl)bis[2-(4-phenoxyphenyl)-1H-isoindole-1,3(2H)-dione]
CID 45926778
2-[2-[2-(1,3-Dioxoisoindol-2-yl)phenoxy]phenyl]isoindole-1,3-dione
CID 22592753
2-(4-{4-[1-{4-[4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenoxy]phenyl}-2,2,2-trifluoro-1-(trifluoromethyl)ethyl]phenoxy}phenyl)-1H-isoindole-1,3(2H)-dione
CID 9540274
5-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 18714643
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide
CID 19689965
2-[4-(4-Aminophenoxy)phenyl]-5-[2-[2-[4-(4-aminophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
CID 19914845
5-[1,1,1,3,3,3-Hexafluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 20663740

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione (CID 23396611) is 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione is Cc1ccc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)c(OCC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is DDNSEDGKMYNOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31F3N2O5/c1-24-14-19-34(35(20-24)51-23-33(25-10-6-4-7-11-25)26-12-8-5-9-13-26)46-38(49)30-18-16-28(22-32(30)39(46)50)40(2,41(42,43)44)27-15-17-29-31(21-27)37(48)45(3)36(29)47/h4-22,33H,23H2,1-3H3.
What are the key properties of 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione?
5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 688.70 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-(2,2-diphenylethoxy)-4-methylphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 23396611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).