5-[1,2,2,3,3,4-hexafluoro-4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]oxy-2-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione

C47H46F6N2O6 — CID 162576377

IUPAC5-[1,2,2,3,3,4-hexafluoro-4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]oxy-2-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione
SMILESCCC(C)(CC)c1ccc(C(C)(C)c2ccc(N3C(=O)c4ccc(OC5(F)C(F)(F)C(F)(F)C5(F)Oc5ccc6c(c5)C(=O)N(C(C)(CC)CC)C6=O)cc4C3=O)cc2)cc1
InChIInChI=1S/C47H46F6N2O6/c1-9-42(7,10-2)29-15-13-27(14-16-29)41(5,6)28-17-19-30(20-18-28)54-37(56)33-23-21-31(25-35(33)38(54)57)60-46(52)44(48,49)45(50,51)47(46,53)61-32-22-24-34-36(26-32)40(59)55(39(34)58)43(8,11-3)12-4/h13-26H,9-12H2,1-8H3
InChIKeyROIMRNZKCLCGPR-UHFFFAOYSA-N
MW848.88 g/mol
LogP11.14
Rot. Bonds13

About 5-[1,2,2,3,3,4-hexafluoro-4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]oxy-2-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione

5-[1,2,2,3,3,4-hexafluoro-4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]oxy-2-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 162576377) has the molecular formula C47H46F6N2O6 and a molecular weight of 848.88 g/mol. Its IUPAC name is 5-[1,2,2,3,3,4-hexafluoro-4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]oxy-2-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[1,2,2,3,3,4-hexafluoro-4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]oxy-2-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione
PubChem CID162576377
Molecular FormulaC47H46F6N2O6
Molecular Weight848.88 g/mol
Exact Mass848.33
IUPAC Name5-[1,2,2,3,3,4-hexafluoro-4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]oxy-2-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione
SMILESCCC(C)(CC)c1ccc(C(C)(C)c2ccc(N3C(=O)c4ccc(OC5(F)C(F)(F)C(F)(F)C5(F)Oc5ccc6c(c5)C(=O)N(C(C)(CC)CC)C6=O)cc4C3=O)cc2)cc1
InChIInChI=1S/C47H46F6N2O6/c1-9-42(7,10-2)29-15-13-27(14-16-29)41(5,6)28-17-19-30(20-18-28)54-37(56)33-23-21-31(25-35(33)38(54)57)60-46(52)44(48,49)45(50,51)47(46,53)61-32-22-24-34-36(26-32)40(59)55(39(34)58)43(8,11-3)12-4/h13-26H,9-12H2,1-8H3
InChIKeyROIMRNZKCLCGPR-UHFFFAOYSA-N
XLogP11.14
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.88
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[1,2,2,3,3,4-hexafluoro-4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]oxy-2-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione with MolForge

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Related Compounds

5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxy-2-[3-[4-(3-methylpentan-3-yl)phenoxy]phenyl]isoindole-1,3-dione
CID 71052378
2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 142178546
5-[4-[2-[4-[2-(2-methylbutan-2-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylpentan-3-yl)phenyl]isoindole-1,3-dione
CID 131975177
5-[4-[2-[4-[2-(3-methylhexan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[3-(3-methylhexan-3-yl)phenyl]isoindole-1,3-dione
CID 130316045
6-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-13-(3-methylpentan-3-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 118066249
2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
CID 58078325
2-[4-(4-methylheptan-4-yl)phenyl]-5-[4-[2-[4-[2-(4-methylhept-2-en-4-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 145373546
5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]sulfonyl-2-[4-[4-(3-methylpentan-3-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 89232097
2-methyl-5-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 59850696
2-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]isoindole-1,3-dione
CID 3644728
2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(3-methylpentan-3-yl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[2-[4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]butan-2-yl]phenoxy]isoindole-1,3-dione
CID 170091180
5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione
CID 114174283

Frequently Asked Questions

What is the IUPAC name of 5-[1,2,2,3,3,4-hexafluoro-4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]oxy-2-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[1,2,2,3,3,4-hexafluoro-4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]oxy-2-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione (CID 162576377) is 5-[1,2,2,3,3,4-hexafluoro-4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]oxy-2-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[1,2,2,3,3,4-hexafluoro-4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]oxy-2-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[1,2,2,3,3,4-hexafluoro-4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]oxy-2-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione is CCC(C)(CC)c1ccc(C(C)(C)c2ccc(N3C(=O)c4ccc(OC5(F)C(F)(F)C(F)(F)C5(F)Oc5ccc6c(c5)C(=O)N(C(C)(CC)CC)C6=O)cc4C3=O)cc2)cc1.
What is the InChIKey of 5-[1,2,2,3,3,4-hexafluoro-4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]oxy-2-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione?
The InChIKey is ROIMRNZKCLCGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46F6N2O6/c1-9-42(7,10-2)29-15-13-27(14-16-29)41(5,6)28-17-19-30(20-18-28)54-37(56)33-23-21-31(25-35(33)38(54)57)60-46(52)44(48,49)45(50,51)47(46,53)61-32-22-24-34-36(26-32)40(59)55(39(34)58)43(8,11-3)12-4/h13-26H,9-12H2,1-8H3.
What are the key properties of 5-[1,2,2,3,3,4-hexafluoro-4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]oxy-2-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione?
5-[1,2,2,3,3,4-hexafluoro-4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]oxy-2-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 848.88 g/mol, XLogP of 11.14, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2,2,3,3,4-hexafluoro-4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclobutyl]oxy-2-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 162576377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).