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

C61H47F3N2O6 — CID 23396609

IUPAC5-[2-[2-[2-(2,2-diphenylethoxy)-4-[3-(2,2-diphenylethoxy)-4-methylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(-c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)c(OCC(c3ccccc3)c3ccccc3)c2)cc1OCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C61H47F3N2O6/c1-38-24-25-43(32-54(38)71-36-51(39-16-8-4-9-17-39)40-18-10-5-11-19-40)44-26-31-53(55(33-44)72-37-52(41-20-12-6-13-21-41)42-22-14-7-15-23-42)66-58(69)48-30-28-46(35-50(48)59(66)70)60(2,61(62,63)64)45-27-29-47-49(34-45)57(68)65(3)56(47)67/h4-35,51-52H,36-37H2,1-3H3
InChIKeyBQHCVHWEGWDAEC-UHFFFAOYSA-N
MW961.05 g/mol
LogP12.98
Rot. Bonds14

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

5-[2-[2-[2-(2,2-diphenylethoxy)-4-[3-(2,2-diphenylethoxy)-4-methylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 23396609) has the molecular formula C61H47F3N2O6 and a molecular weight of 961.05 g/mol. Its IUPAC name is 5-[2-[2-[2-(2,2-diphenylethoxy)-4-[3-(2,2-diphenylethoxy)-4-methylphenyl]phenyl]-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-[3-(2,2-diphenylethoxy)-4-methylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID23396609
Molecular FormulaC61H47F3N2O6
Molecular Weight961.05 g/mol
Exact Mass960.34
IUPAC Name5-[2-[2-[2-(2,2-diphenylethoxy)-4-[3-(2,2-diphenylethoxy)-4-methylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(-c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)c(OCC(c3ccccc3)c3ccccc3)c2)cc1OCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C61H47F3N2O6/c1-38-24-25-43(32-54(38)71-36-51(39-16-8-4-9-17-39)40-18-10-5-11-19-40)44-26-31-53(55(33-44)72-37-52(41-20-12-6-13-21-41)42-22-14-7-15-23-42)66-58(69)48-30-28-46(35-50(48)59(66)70)60(2,61(62,63)64)45-27-29-47-49(34-45)57(68)65(3)56(47)67/h4-35,51-52H,36-37H2,1-3H3
InChIKeyBQHCVHWEGWDAEC-UHFFFAOYSA-N
XLogP12.98
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.05
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

5,5'-carbonylbis[2-(2-ethoxyphenyl)-1H-isoindole-1,3(2H)-dione]
CID 1366229
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-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane
CID 139055727
Tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[2-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]ethyl]phenyl]propanoate
CID 18616266
1-[4-[4-(1'-methylspiro[6,7-dihydro-2H-furo[2,3-f]indole-3,4'-piperidine]-5-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 18694239
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
5-[1,1,1,3,3,3-Hexafluoro-2-[2-[3-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 20667350
5-[2-[2-[4-[4-Tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
CID 20679342
5-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
CID 20727118

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-(2,2-diphenylethoxy)-4-[3-(2,2-diphenylethoxy)-4-methylphenyl]phenyl]-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-[3-(2,2-diphenylethoxy)-4-methylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione (CID 23396609) is 5-[2-[2-[2-(2,2-diphenylethoxy)-4-[3-(2,2-diphenylethoxy)-4-methylphenyl]phenyl]-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-[3-(2,2-diphenylethoxy)-4-methylphenyl]phenyl]-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-[3-(2,2-diphenylethoxy)-4-methylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione is Cc1ccc(-c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)c(OCC(c3ccccc3)c3ccccc3)c2)cc1OCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[2-[2-[2-(2,2-diphenylethoxy)-4-[3-(2,2-diphenylethoxy)-4-methylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is BQHCVHWEGWDAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47F3N2O6/c1-38-24-25-43(32-54(38)71-36-51(39-16-8-4-9-17-39)40-18-10-5-11-19-40)44-26-31-53(55(33-44)72-37-52(41-20-12-6-13-21-41)42-22-14-7-15-23-42)66-58(69)48-30-28-46(35-50(48)59(66)70)60(2,61(62,63)64)45-27-29-47-49(34-45)57(68)65(3)56(47)67/h4-35,51-52H,36-37H2,1-3H3.
What are the key properties of 5-[2-[2-[2-(2,2-diphenylethoxy)-4-[3-(2,2-diphenylethoxy)-4-methylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione?
5-[2-[2-[2-(2,2-diphenylethoxy)-4-[3-(2,2-diphenylethoxy)-4-methylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 961.05 g/mol, XLogP of 12.98, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-(2,2-diphenylethoxy)-4-[3-(2,2-diphenylethoxy)-4-methylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 23396609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).