5-[difluoro-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]methyl]-2-methylisoindole-1,3-dione

C31H20F2N2O5 — CID 22974094

About 5-[difluoro-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]methyl]-2-methylisoindole-1,3-dione

5-[difluoro-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]methyl]-2-methylisoindole-1,3-dione (PubChem CID 22974094) has the molecular formula C31H20F2N2O5 and a molecular weight of 538.51 g/mol. Its IUPAC name is 5-[difluoro-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]methyl]-2-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[difluoro-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]methyl]-2-methylisoindole-1,3-dione
• PubChem CID: 22974094
• Molecular Formula: C31H20F2N2O5
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.13
• IUPAC Name: 5-[difluoro-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]methyl]-2-methylisoindole-1,3-dione
• SMILES: Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(F)(F)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2)cc1
• InChI: InChI=1S/C31H20F2N2O5/c1-17-3-9-21(10-4-17)40-22-11-7-20(8-12-22)35-29(38)24-14-6-19(16-26(24)30(35)39)31(32,33)18-5-13-23-25(15-18)28(37)34(2)27(23)36/h3-16H,1-2H3
• InChIKey: ZJUKPIDPXJLSDW-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]methyl]-2-methylisoindole-1,3-dione?

The IUPAC name of 5-[difluoro-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]methyl]-2-methylisoindole-1,3-dione (CID 22974094) is 5-[difluoro-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]methyl]-2-methylisoindole-1,3-dione.

What is the SMILES notation for 5-[difluoro-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]methyl]-2-methylisoindole-1,3-dione?

The canonical SMILES for 5-[difluoro-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]methyl]-2-methylisoindole-1,3-dione is Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(F)(F)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2)cc1.

What is the InChIKey of 5-[difluoro-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]methyl]-2-methylisoindole-1,3-dione?

The InChIKey is ZJUKPIDPXJLSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F2N2O5/c1-17-3-9-21(10-4-17)40-22-11-7-20(8-12-22)35-29(38)24-14-6-19(16-26(24)30(35)39)31(32,33)18-5-13-23-25(15-18)28(37)34(2)27(23)36/h3-16H,1-2H3.

What are the key properties of 5-[difluoro-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]methyl]-2-methylisoindole-1,3-dione?

5-[difluoro-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]methyl]-2-methylisoindole-1,3-dione has a molecular weight of 538.51 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[difluoro-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]methyl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 22974094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).