2-[5-[4-[3-[4-[3-[[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentylamino]methoxy]-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione

C71H100N2O6 — CID 143107230

About 2-[5-[4-[3-[4-[3-[[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentylamino]methoxy]-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione

2-[5-[4-[3-[4-[3-[[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentylamino]methoxy]-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione (PubChem CID 143107230) has the molecular formula C71H100N2O6 and a molecular weight of 1077.59 g/mol. Its IUPAC name is 2-[5-[4-[3-[4-[3-[[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentylamino]methoxy]-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[5-[4-[3-[4-[3-[[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentylamino]methoxy]-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione
• PubChem CID: 143107230
• Molecular Formula: C71H100N2O6
• Molecular Weight: 1077.59 g/mol
• Exact Mass: 1076.76
• IUPAC Name: 2-[5-[4-[3-[4-[3-[[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentylamino]methoxy]-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione
• SMILES: CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OCCCCCNCOC(CCc2ccc(C(CC)(CC)c3ccc(OCCCCCN4C(=O)c5ccccc5C4=O)c(C)c3)cc2C)C(C)(C)C)c(C)c1
• InChI: InChI=1S/C71H100N2O6/c1-15-70(16-2,56-33-29-54(50(5)45-56)31-39-64(74)68(9,10)11)58-35-37-62(52(7)47-58)77-43-25-19-23-41-72-49-79-65(69(12,13)14)40-32-55-30-34-57(46-51(55)6)71(17-3,18-4)59-36-38-63(53(8)48-59)78-44-26-20-24-42-73-66(75)60-27-21-22-28-61(60)67(73)76/h21-22,27-30,33-38,45-48,64-65,72,74H,15-20,23-26,31-32,39-44,49H2,1-14H3
• InChIKey: MSDNJWZFXHABJA-UHFFFAOYSA-N
• XLogP: 16.48
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.59
LogP ≤ 5	16.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[3-[4-[3-[[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentylamino]methoxy]-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione?

The IUPAC name of 2-[5-[4-[3-[4-[3-[[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentylamino]methoxy]-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione (CID 143107230) is 2-[5-[4-[3-[4-[3-[[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentylamino]methoxy]-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[5-[4-[3-[4-[3-[[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentylamino]methoxy]-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione?

The canonical SMILES for 2-[5-[4-[3-[4-[3-[[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentylamino]methoxy]-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione is CCC(CC)(c1ccc(CCC(O)C(C)(C)C)c(C)c1)c1ccc(OCCCCCNCOC(CCc2ccc(C(CC)(CC)c3ccc(OCCCCCN4C(=O)c5ccccc5C4=O)c(C)c3)cc2C)C(C)(C)C)c(C)c1.

What is the InChIKey of 2-[5-[4-[3-[4-[3-[[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentylamino]methoxy]-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione?

The InChIKey is MSDNJWZFXHABJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H100N2O6/c1-15-70(16-2,56-33-29-54(50(5)45-56)31-39-64(74)68(9,10)11)58-35-37-62(52(7)47-58)77-43-25-19-23-41-72-49-79-65(69(12,13)14)40-32-55-30-34-57(46-51(55)6)71(17-3,18-4)59-36-38-63(53(8)48-59)78-44-26-20-24-42-73-66(75)60-27-21-22-28-61(60)67(73)76/h21-22,27-30,33-38,45-48,64-65,72,74H,15-20,23-26,31-32,39-44,49H2,1-14H3.

What are the key properties of 2-[5-[4-[3-[4-[3-[[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentylamino]methoxy]-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione?

2-[5-[4-[3-[4-[3-[[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentylamino]methoxy]-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione has a molecular weight of 1077.59 g/mol, XLogP of 16.48, 31 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[3-[4-[3-[[5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentylamino]methoxy]-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 143107230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).