2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione

C25H27NO6 — CID 139773411

IUPAC2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
SMILESCc1cc(OCC2CO2)c(C(C)(C)C)cc1N1C(=O)c2ccc(OCC3CO3)cc2C1=O
InChIInChI=1S/C25H27NO6/c1-14-7-22(32-13-17-12-31-17)20(25(2,3)4)9-21(14)26-23(27)18-6-5-15(8-19(18)24(26)28)29-10-16-11-30-16/h5-9,16-17H,10-13H2,1-4H3
InChIKeyMWSYGBXUJCVUJJ-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.65
Rot. Bonds7

About 2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione

2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione (PubChem CID 139773411) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
PubChem CID139773411
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
SMILESCc1cc(OCC2CO2)c(C(C)(C)C)cc1N1C(=O)c2ccc(OCC3CO3)cc2C1=O
InChIInChI=1S/C25H27NO6/c1-14-7-22(32-13-17-12-31-17)20(25(2,3)4)9-21(14)26-23(27)18-6-5-15(8-19(18)24(26)28)29-10-16-11-30-16/h5-9,16-17H,10-13H2,1-4H3
InChIKeyMWSYGBXUJCVUJJ-UHFFFAOYSA-N
XLogP3.65
TPSA80.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
CID 139773417
5-(oxiran-2-ylmethoxy)-2-[2-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione
CID 139773375
2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
CID 139773404
5-(oxiran-2-ylmethoxy)-2-[3-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione
CID 139773379
2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-[[2-methyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane;2-[[2,3,5-trimethyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 167599846
hydron;5-(oxiran-2-ylmethoxy)-2-benzofuran-1,3-dione
CID 174669701
6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-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 102102939
2-[[2-tert-butyl-4-[1-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]butyl]-5-methylphenoxy]methyl]oxirane
CID 87405459
2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene
CID 137484807
1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 20654507
2-[[2-methyl-4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 59027775
1,3-bis[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]sulfanyl-5-methylphenoxy]propan-2-ol
CID 101207609

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione?
The IUPAC name of 2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione (CID 139773411) is 2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione?
The canonical SMILES for 2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione is Cc1cc(OCC2CO2)c(C(C)(C)C)cc1N1C(=O)c2ccc(OCC3CO3)cc2C1=O.
What is the InChIKey of 2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione?
The InChIKey is MWSYGBXUJCVUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-14-7-22(32-13-17-12-31-17)20(25(2,3)4)9-21(14)26-23(27)18-6-5-15(8-19(18)24(26)28)29-10-16-11-30-16/h5-9,16-17H,10-13H2,1-4H3.
What are the key properties of 2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione?
2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione has a molecular weight of 437.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione is sourced from PubChem (CID 139773411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).