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

C40H40N2O6 — CID 71052378

IUPAC5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxy-2-[3-[4-(3-methylpentan-3-yl)phenoxy]phenyl]isoindole-1,3-dione
SMILESCCC(C)(CC)c1ccc(Oc2cccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C(C)(CC)CC)C6=O)cc4C3=O)c2)cc1
InChIInChI=1S/C40H40N2O6/c1-7-39(5,8-2)25-14-16-27(17-15-25)47-28-13-11-12-26(22-28)41-35(43)31-20-18-29(23-33(31)36(41)44)48-30-19-21-32-34(24-30)38(46)42(37(32)45)40(6,9-3)10-4/h11-24H,7-10H2,1-6H3
InChIKeyBRBQKRKODKPHKK-UHFFFAOYSA-N
MW644.77 g/mol
LogP9.32
Rot. Bonds11

About 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

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 (PubChem CID 71052378) has the molecular formula C40H40N2O6 and a molecular weight of 644.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxy-2-[3-[4-(3-methylpentan-3-yl)phenoxy]phenyl]isoindole-1,3-dione
PubChem CID71052378
Molecular FormulaC40H40N2O6
Molecular Weight644.77 g/mol
Exact Mass644.29
IUPAC Name5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxy-2-[3-[4-(3-methylpentan-3-yl)phenoxy]phenyl]isoindole-1,3-dione
SMILESCCC(C)(CC)c1ccc(Oc2cccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C(C)(CC)CC)C6=O)cc4C3=O)c2)cc1
InChIInChI=1S/C40H40N2O6/c1-7-39(5,8-2)25-14-16-27(17-15-25)47-28-13-11-12-26(22-28)41-35(43)31-20-18-29(23-33(31)36(41)44)48-30-19-21-32-34(24-30)38(46)42(37(32)45)40(6,9-3)10-4/h11-24H,7-10H2,1-6H3
InChIKeyBRBQKRKODKPHKK-UHFFFAOYSA-N
XLogP9.32
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 142178546
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
2-(3-methylphenyl)-5-[4-(2-phenylpropan-2-yl)phenoxy]isoindole-1,3-dione
CID 59031834
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
5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione
CID 71248056
ethane;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 155725079
5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-(3-methylphenyl)isoindole-1,3-dione
CID 54139504
2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
CID 58078325
2-[3-[3-[5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]pentan-3-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 71248055
2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione;2-methyl-5-[4-[2-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 159164214

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC)c1ccc(Oc2cccc(N3C(=O)c4ccc(Oc5ccc6c(c5)C(=O)N(C(C)(CC)CC)C6=O)cc4C3=O)c2)cc1.
What is the InChIKey of 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?
The InChIKey is BRBQKRKODKPHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O6/c1-7-39(5,8-2)25-14-16-27(17-15-25)47-28-13-11-12-26(22-28)41-35(43)31-20-18-29(23-33(31)36(41)44)48-30-19-21-32-34(24-30)38(46)42(37(32)45)40(6,9-3)10-4/h11-24H,7-10H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 644.77 g/mol, XLogP of 9.32, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71052378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).