5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-[2-methyl-4-[(3-methyl-4-propan-2-ylphenyl)methyl]phenyl]isoindole-1,3-dione

C49H42N2O6 — CID 167121940

About 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-[2-methyl-4-[(3-methyl-4-propan-2-ylphenyl)methyl]phenyl]isoindole-1,3-dione

5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-[2-methyl-4-[(3-methyl-4-propan-2-ylphenyl)methyl]phenyl]isoindole-1,3-dione (PubChem CID 167121940) has the molecular formula C49H42N2O6 and a molecular weight of 754.88 g/mol. Its IUPAC name is 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-[2-methyl-4-[(3-methyl-4-propan-2-ylphenyl)methyl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-[2-methyl-4-[(3-methyl-4-propan-2-ylphenyl)methyl]phenyl]isoindole-1,3-dione
• PubChem CID: 167121940
• Molecular Formula: C49H42N2O6
• Molecular Weight: 754.88 g/mol
• Exact Mass: 754.30
• IUPAC Name: 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-[2-methyl-4-[(3-methyl-4-propan-2-ylphenyl)methyl]phenyl]isoindole-1,3-dione
• SMILES: Cc1cc(Cc2ccc(N3C(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)NC8=O)cc6)cc5)cc4C3=O)c(C)c2)ccc1C(C)C
• InChI: InChI=1S/C49H42N2O6/c1-28(2)39-19-7-31(23-29(39)3)25-32-8-22-44(30(4)24-32)51-47(54)41-21-18-38(27-43(41)48(51)55)57-36-15-11-34(12-16-36)49(5,6)33-9-13-35(14-10-33)56-37-17-20-40-42(26-37)46(53)50-45(40)52/h7-24,26-28H,25H2,1-6H3,(H,50,52,53)
• InChIKey: IAYNIAVYUCALCM-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.88
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	1
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 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-[2-methyl-4-[(3-methyl-4-propan-2-ylphenyl)methyl]phenyl]isoindole-1,3-dione?

The IUPAC name of 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-[2-methyl-4-[(3-methyl-4-propan-2-ylphenyl)methyl]phenyl]isoindole-1,3-dione (CID 167121940) is 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-[2-methyl-4-[(3-methyl-4-propan-2-ylphenyl)methyl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-[2-methyl-4-[(3-methyl-4-propan-2-ylphenyl)methyl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-[2-methyl-4-[(3-methyl-4-propan-2-ylphenyl)methyl]phenyl]isoindole-1,3-dione is Cc1cc(Cc2ccc(N3C(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)NC8=O)cc6)cc5)cc4C3=O)c(C)c2)ccc1C(C)C.

What is the InChIKey of 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-[2-methyl-4-[(3-methyl-4-propan-2-ylphenyl)methyl]phenyl]isoindole-1,3-dione?

The InChIKey is IAYNIAVYUCALCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N2O6/c1-28(2)39-19-7-31(23-29(39)3)25-32-8-22-44(30(4)24-32)51-47(54)41-21-18-38(27-43(41)48(51)55)57-36-15-11-34(12-16-36)49(5,6)33-9-13-35(14-10-33)56-37-17-20-40-42(26-37)46(53)50-45(40)52/h7-24,26-28H,25H2,1-6H3,(H,50,52,53).

What are the key properties of 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-[2-methyl-4-[(3-methyl-4-propan-2-ylphenyl)methyl]phenyl]isoindole-1,3-dione?

5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-[2-methyl-4-[(3-methyl-4-propan-2-ylphenyl)methyl]phenyl]isoindole-1,3-dione has a molecular weight of 754.88 g/mol, XLogP of 10.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-[2-methyl-4-[(3-methyl-4-propan-2-ylphenyl)methyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 167121940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).