2-[2,3-dimethoxy-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione

C38H28N2O6 — CID 162769383

About 2-[2,3-dimethoxy-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione

2-[2,3-dimethoxy-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione (PubChem CID 162769383) has the molecular formula C38H28N2O6 and a molecular weight of 608.65 g/mol. Its IUPAC name is 2-[2,3-dimethoxy-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2,3-dimethoxy-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione
• PubChem CID: 162769383
• Molecular Formula: C38H28N2O6
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.19
• IUPAC Name: 2-[2,3-dimethoxy-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione
• SMILES: COc1c(N2C(=O)c3ccc(-c4ccc(C)cc4)cc3C2=O)ccc(N2C(=O)c3ccc(-c4ccc(C)cc4)cc3C2=O)c1OC
• InChI: InChI=1S/C38H28N2O6/c1-21-5-9-23(10-6-21)25-13-15-27-29(19-25)37(43)39(35(27)41)31-17-18-32(34(46-4)33(31)45-3)40-36(42)28-16-14-26(20-30(28)38(40)44)24-11-7-22(2)8-12-24/h5-20H,1-4H3
• InChIKey: KZNGSXNMNKUWJT-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dimethoxy-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione?

The IUPAC name of 2-[2,3-dimethoxy-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione (CID 162769383) is 2-[2,3-dimethoxy-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione.

What is the SMILES notation for 2-[2,3-dimethoxy-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione?

The canonical SMILES for 2-[2,3-dimethoxy-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione is COc1c(N2C(=O)c3ccc(-c4ccc(C)cc4)cc3C2=O)ccc(N2C(=O)c3ccc(-c4ccc(C)cc4)cc3C2=O)c1OC.

What is the InChIKey of 2-[2,3-dimethoxy-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione?

The InChIKey is KZNGSXNMNKUWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2O6/c1-21-5-9-23(10-6-21)25-13-15-27-29(19-25)37(43)39(35(27)41)31-17-18-32(34(46-4)33(31)45-3)40-36(42)28-16-14-26(20-30(28)38(40)44)24-11-7-22(2)8-12-24/h5-20H,1-4H3.

What are the key properties of 2-[2,3-dimethoxy-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione?

2-[2,3-dimethoxy-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione has a molecular weight of 608.65 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dimethoxy-4-[5-(4-methylphenyl)-1,3-dioxoisoindol-2-yl]phenyl]-5-(4-methylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 162769383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).