5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione

C28H21NO4 — CID 90304687

IUPAC5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione
SMILESCc1cccc(Oc2cccc(Oc3cccc(N4C(=O)c5ccc(C)cc5C4=O)c3)c2)c1
InChIInChI=1S/C28H21NO4/c1-18-6-3-8-21(14-18)32-23-10-5-11-24(17-23)33-22-9-4-7-20(16-22)29-27(30)25-13-12-19(2)15-26(25)28(29)31/h3-17H,1-2H3
InChIKeyZLYIMOCEWZGBDJ-UHFFFAOYSA-N
MW435.48 g/mol
LogP6.69
Rot. Bonds5

About 5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione

5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione (PubChem CID 90304687) has the molecular formula C28H21NO4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione
PubChem CID90304687
Molecular FormulaC28H21NO4
Molecular Weight435.48 g/mol
Exact Mass435.15
IUPAC Name5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione
SMILESCc1cccc(Oc2cccc(Oc3cccc(N4C(=O)c5ccc(C)cc5C4=O)c3)c2)c1
InChIInChI=1S/C28H21NO4/c1-18-6-3-8-21(14-18)32-23-10-5-11-24(17-23)33-22-9-4-7-20(16-22)29-27(30)25-13-12-19(2)15-26(25)28(29)31/h3-17H,1-2H3
InChIKeyZLYIMOCEWZGBDJ-UHFFFAOYSA-N
XLogP6.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione?
The IUPAC name of 5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione (CID 90304687) is 5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione is Cc1cccc(Oc2cccc(Oc3cccc(N4C(=O)c5ccc(C)cc5C4=O)c3)c2)c1.
What is the InChIKey of 5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione?
The InChIKey is ZLYIMOCEWZGBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO4/c1-18-6-3-8-21(14-18)32-23-10-5-11-24(17-23)33-22-9-4-7-20(16-22)29-27(30)25-13-12-19(2)15-26(25)28(29)31/h3-17H,1-2H3.
What are the key properties of 5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione?
5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione has a molecular weight of 435.48 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 90304687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).