2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

C38H36N2O5 — CID 142178546

IUPAC2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
SMILESCCC(C)(CC)N1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(c3ccc(Oc5ccc(C(C)(C)C)cc5)cc3)C4=O)cc2C1=O
InChIInChI=1S/C38H36N2O5/c1-7-38(6,8-2)40-35(43)30-20-10-24(22-32(30)36(40)44)23-9-19-29-31(21-23)34(42)39(33(29)41)26-13-17-28(18-14-26)45-27-15-11-25(12-16-27)37(3,4)5/h9-22H,7-8H2,1-6H3
InChIKeyPQTFIMZJEAAXRQ-UHFFFAOYSA-N
MW600.72 g/mol
LogP8.42
Rot. Bonds7

About 2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (PubChem CID 142178546) has the molecular formula C38H36N2O5 and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
PubChem CID142178546
Molecular FormulaC38H36N2O5
Molecular Weight600.72 g/mol
Exact Mass600.26
IUPAC Name2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
SMILESCCC(C)(CC)N1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(c3ccc(Oc5ccc(C(C)(C)C)cc5)cc3)C4=O)cc2C1=O
InChIInChI=1S/C38H36N2O5/c1-7-38(6,8-2)40-35(43)30-20-10-24(22-32(30)36(40)44)23-9-19-29-31(21-23)34(42)39(33(29)41)26-13-17-28(18-14-26)45-27-15-11-25(12-16-27)37(3,4)5/h9-22H,7-8H2,1-6H3
InChIKeyPQTFIMZJEAAXRQ-UHFFFAOYSA-N
XLogP8.42
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[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
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-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
CID 58078325
2-methyl-5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;2-methyl-5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 90981882
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
5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione
CID 71248056
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
2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione
CID 170205146
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
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-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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (CID 142178546) is 2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is CCC(C)(CC)N1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(c3ccc(Oc5ccc(C(C)(C)C)cc5)cc3)C4=O)cc2C1=O.
What is the InChIKey of 2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
The InChIKey is PQTFIMZJEAAXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O5/c1-7-38(6,8-2)40-35(43)30-20-10-24(22-32(30)36(40)44)23-9-19-29-31(21-23)34(42)39(33(29)41)26-13-17-28(18-14-26)45-27-15-11-25(12-16-27)37(3,4)5/h9-22H,7-8H2,1-6H3.
What are the key properties of 2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?
2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione has a molecular weight of 600.72 g/mol, XLogP of 8.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 142178546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).