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

C62H49F3N2O6 — CID 23396608

IUPAC5-[2-[2-[2-(2,2-diphenylethoxy)-4-[[3-(2,2-diphenylethoxy)-4-methylphenyl]methyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(Cc2ccc(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/C62H49F3N2O6/c1-39-24-25-40(33-55(39)72-37-52(42-16-8-4-9-17-42)43-18-10-5-11-19-43)32-41-26-31-54(56(34-41)73-38-53(44-20-12-6-13-21-44)45-22-14-7-15-23-45)67-59(70)49-30-28-47(36-51(49)60(67)71)61(2,62(63,64)65)46-27-29-48-50(35-46)58(69)66(3)57(48)68/h4-31,33-36,52-53H,32,37-38H2,1-3H3
InChIKeyONFUYDZUDSYVFX-UHFFFAOYSA-N
MW975.08 g/mol
LogP12.90
Rot. Bonds15

About 5-[2-[2-[2-(2,2-diphenylethoxy)-4-[[3-(2,2-diphenylethoxy)-4-methylphenyl]methyl]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]methyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 23396608) has the molecular formula C62H49F3N2O6 and a molecular weight of 975.08 g/mol. Its IUPAC name is 5-[2-[2-[2-(2,2-diphenylethoxy)-4-[[3-(2,2-diphenylethoxy)-4-methylphenyl]methyl]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]methyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID23396608
Molecular FormulaC62H49F3N2O6
Molecular Weight975.08 g/mol
Exact Mass974.35
IUPAC Name5-[2-[2-[2-(2,2-diphenylethoxy)-4-[[3-(2,2-diphenylethoxy)-4-methylphenyl]methyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1ccc(Cc2ccc(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/C62H49F3N2O6/c1-39-24-25-40(33-55(39)72-37-52(42-16-8-4-9-17-42)43-18-10-5-11-19-43)32-41-26-31-54(56(34-41)73-38-53(44-20-12-6-13-21-44)45-22-14-7-15-23-45)67-59(70)49-30-28-47(36-51(49)60(67)71)61(2,62(63,64)65)46-27-29-48-50(35-46)58(69)66(3)57(48)68/h4-31,33-36,52-53H,32,37-38H2,1-3H3
InChIKeyONFUYDZUDSYVFX-UHFFFAOYSA-N
XLogP12.90
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.08
LogP ≤ 512.90
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]methyl]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]methyl]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]methyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione (CID 23396608) is 5-[2-[2-[2-(2,2-diphenylethoxy)-4-[[3-(2,2-diphenylethoxy)-4-methylphenyl]methyl]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]methyl]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]methyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione is Cc1ccc(Cc2ccc(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]methyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is ONFUYDZUDSYVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H49F3N2O6/c1-39-24-25-40(33-55(39)72-37-52(42-16-8-4-9-17-42)43-18-10-5-11-19-43)32-41-26-31-54(56(34-41)73-38-53(44-20-12-6-13-21-44)45-22-14-7-15-23-45)67-59(70)49-30-28-47(36-51(49)60(67)71)61(2,62(63,64)65)46-27-29-48-50(35-46)58(69)66(3)57(48)68/h4-31,33-36,52-53H,32,37-38H2,1-3H3.
What are the key properties of 5-[2-[2-[2-(2,2-diphenylethoxy)-4-[[3-(2,2-diphenylethoxy)-4-methylphenyl]methyl]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]methyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 975.08 g/mol, XLogP of 12.90, 15 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]methyl]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 23396608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).