2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

C37H24N2O7 — CID 59936816

About 2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (PubChem CID 59936816) has the molecular formula C37H24N2O7 and a molecular weight of 608.61 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
• PubChem CID: 59936816
• Molecular Formula: C37H24N2O7
• Molecular Weight: 608.61 g/mol
• Exact Mass: 608.16
• IUPAC Name: 2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
• SMILES: Cc1ccc(Oc2cccc(Oc3ccc(N4C(=O)c5ccc(C(=O)c6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)cc3)c2)cc1
• InChI: InChI=1S/C37H24N2O7/c1-21-6-12-25(13-7-21)45-27-4-3-5-28(20-27)46-26-14-10-24(11-15-26)39-36(43)30-17-9-23(19-32(30)37(39)44)33(40)22-8-16-29-31(18-22)35(42)38(2)34(29)41/h3-20H,1-2H3
• InChIKey: ZRCXFRPXYAOIND-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 110.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.61
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (CID 59936816) is 2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.

What is the SMILES notation for 2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

The canonical SMILES for 2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is Cc1ccc(Oc2cccc(Oc3ccc(N4C(=O)c5ccc(C(=O)c6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)cc3)c2)cc1.

What is the InChIKey of 2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

The InChIKey is ZRCXFRPXYAOIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N2O7/c1-21-6-12-25(13-7-21)45-27-4-3-5-28(20-27)46-26-14-10-24(11-15-26)39-36(43)30-17-9-23(19-32(30)37(39)44)33(40)22-8-16-29-31(18-22)35(42)38(2)34(29)41/h3-20H,1-2H3.

What are the key properties of 2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione has a molecular weight of 608.61 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[2-[4-[3-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 59936816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).