2-[3-[5-(2,5-ditert-butyl-4-hydroxyphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(3-methylhexan-3-yl)isoindole-1,3-dione

C43H46N2O6 — CID 129289146

IUPAC2-[3-[5-(2,5-ditert-butyl-4-hydroxyphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(3-methylhexan-3-yl)isoindole-1,3-dione
SMILESCCCC(C)(CC)c1ccc2c(c1)C(=O)N(c1cccc(N3C(=O)c4ccc(Oc5cc(C(C)(C)C)c(O)cc5C(C)(C)C)cc4C3=O)c1)C2=O
InChIInChI=1S/C43H46N2O6/c1-10-19-43(9,11-2)25-15-17-29-31(20-25)39(49)44(37(29)47)26-13-12-14-27(21-26)45-38(48)30-18-16-28(22-32(30)40(45)50)51-36-24-33(41(3,4)5)35(46)23-34(36)42(6,7)8/h12-18,20-24,46H,10-11,19H2,1-9H3
InChIKeyNJOKIDNBIDEOIG-UHFFFAOYSA-N
MW686.85 g/mol
LogP9.85
Rot. Bonds8

About 2-[3-[5-(2,5-ditert-butyl-4-hydroxyphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(3-methylhexan-3-yl)isoindole-1,3-dione

2-[3-[5-(2,5-ditert-butyl-4-hydroxyphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(3-methylhexan-3-yl)isoindole-1,3-dione (PubChem CID 129289146) has the molecular formula C43H46N2O6 and a molecular weight of 686.85 g/mol. Its IUPAC name is 2-[3-[5-(2,5-ditert-butyl-4-hydroxyphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(3-methylhexan-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[5-(2,5-ditert-butyl-4-hydroxyphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(3-methylhexan-3-yl)isoindole-1,3-dione
PubChem CID129289146
Molecular FormulaC43H46N2O6
Molecular Weight686.85 g/mol
Exact Mass686.34
IUPAC Name2-[3-[5-(2,5-ditert-butyl-4-hydroxyphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(3-methylhexan-3-yl)isoindole-1,3-dione
SMILESCCCC(C)(CC)c1ccc2c(c1)C(=O)N(c1cccc(N3C(=O)c4ccc(Oc5cc(C(C)(C)C)c(O)cc5C(C)(C)C)cc4C3=O)c1)C2=O
InChIInChI=1S/C43H46N2O6/c1-10-19-43(9,11-2)25-15-17-29-31(20-25)39(49)44(37(29)47)26-13-12-14-27(21-26)45-38(48)30-18-16-28(22-32(30)40(45)50)51-36-24-33(41(3,4)5)35(46)23-34(36)42(6,7)8/h12-18,20-24,46H,10-11,19H2,1-9H3
InChIKeyNJOKIDNBIDEOIG-UHFFFAOYSA-N
XLogP9.85
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.85
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(2,5-ditert-butyl-4-hydroxyphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(3-methylhexan-3-yl)isoindole-1,3-dione?
The IUPAC name of 2-[3-[5-(2,5-ditert-butyl-4-hydroxyphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(3-methylhexan-3-yl)isoindole-1,3-dione (CID 129289146) is 2-[3-[5-(2,5-ditert-butyl-4-hydroxyphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(3-methylhexan-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[5-(2,5-ditert-butyl-4-hydroxyphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(3-methylhexan-3-yl)isoindole-1,3-dione?
The canonical SMILES for 2-[3-[5-(2,5-ditert-butyl-4-hydroxyphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(3-methylhexan-3-yl)isoindole-1,3-dione is CCCC(C)(CC)c1ccc2c(c1)C(=O)N(c1cccc(N3C(=O)c4ccc(Oc5cc(C(C)(C)C)c(O)cc5C(C)(C)C)cc4C3=O)c1)C2=O.
What is the InChIKey of 2-[3-[5-(2,5-ditert-butyl-4-hydroxyphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(3-methylhexan-3-yl)isoindole-1,3-dione?
The InChIKey is NJOKIDNBIDEOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N2O6/c1-10-19-43(9,11-2)25-15-17-29-31(20-25)39(49)44(37(29)47)26-13-12-14-27(21-26)45-38(48)30-18-16-28(22-32(30)40(45)50)51-36-24-33(41(3,4)5)35(46)23-34(36)42(6,7)8/h12-18,20-24,46H,10-11,19H2,1-9H3.
What are the key properties of 2-[3-[5-(2,5-ditert-butyl-4-hydroxyphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(3-methylhexan-3-yl)isoindole-1,3-dione?
2-[3-[5-(2,5-ditert-butyl-4-hydroxyphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(3-methylhexan-3-yl)isoindole-1,3-dione has a molecular weight of 686.85 g/mol, XLogP of 9.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(2,5-ditert-butyl-4-hydroxyphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(3-methylhexan-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 129289146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).