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

C21H19NO6 — CID 139773417

IUPAC2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(OCC4CO4)cc3C2=O)c(OCC2CO2)c1
InChIInChI=1S/C21H19NO6/c1-12-2-5-18(19(6-12)28-11-15-10-27-15)22-20(23)16-4-3-13(7-17(16)21(22)24)25-8-14-9-26-14/h2-7,14-15H,8-11H2,1H3
InChIKeyWCODNLNCZZRLNP-UHFFFAOYSA-N
MW381.38 g/mol
LogP2.35
Rot. Bonds7

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

2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione (PubChem CID 139773417) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
PubChem CID139773417
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(OCC4CO4)cc3C2=O)c(OCC2CO2)c1
InChIInChI=1S/C21H19NO6/c1-12-2-5-18(19(6-12)28-11-15-10-27-15)22-20(23)16-4-3-13(7-17(16)21(22)24)25-8-14-9-26-14/h2-7,14-15H,8-11H2,1H3
InChIKeyWCODNLNCZZRLNP-UHFFFAOYSA-N
XLogP2.35
TPSA80.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.35
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'}

Analyze 2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(oxiran-2-ylmethoxy)-2-[2-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione
CID 139773375
2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
CID 139773411
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-ethoxy-4-methylphenyl)isoindole-1,3-dione
CID 58758682
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
butane;2-[(4-methylphenoxy)methyl]oxirane
CID 91527054
hydron;5-(oxiran-2-ylmethoxy)-2-benzofuran-1,3-dione
CID 174669701
(2S)-2-[(2-bromo-5-methylphenoxy)methyl]oxirane
CID 142614118
2-fluoro-5-[4-methyl-2-[[(2S)-oxiran-2-yl]methoxy]phenyl]pyrimidine
CID 142614388
4-[5-methyl-2-[[(2S)-oxiran-2-yl]methoxy]phenyl]morpholine
CID 142614400
2,6-difluoro-4-[4-methyl-2-[[(2S)-oxiran-2-yl]methoxy]phenyl]pyridine
CID 142614271

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione?
The IUPAC name of 2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione (CID 139773417) is 2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione?
The canonical SMILES for 2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione is Cc1ccc(N2C(=O)c3ccc(OCC4CO4)cc3C2=O)c(OCC2CO2)c1.
What is the InChIKey of 2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione?
The InChIKey is WCODNLNCZZRLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-12-2-5-18(19(6-12)28-11-15-10-27-15)22-20(23)16-4-3-13(7-17(16)21(22)24)25-8-14-9-26-14/h2-7,14-15H,8-11H2,1H3.
What are the key properties of 2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione?
2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione has a molecular weight of 381.38 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione is sourced from PubChem (CID 139773417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).