2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butyl]-4-[[1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-4,4-dimethylpentan-3-yl]oxymethyl]isoindole-1,3-dione

C65H87NO6 — CID 143107261

About 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butyl]-4-[[1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-4,4-dimethylpentan-3-yl]oxymethyl]isoindole-1,3-dione

2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butyl]-4-[[1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-4,4-dimethylpentan-3-yl]oxymethyl]isoindole-1,3-dione (PubChem CID 143107261) has the molecular formula C65H87NO6 and a molecular weight of 978.41 g/mol. Its IUPAC name is 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butyl]-4-[[1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-4,4-dimethylpentan-3-yl]oxymethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butyl]-4-[[1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-4,4-dimethylpentan-3-yl]oxymethyl]isoindole-1,3-dione
• PubChem CID: 143107261
• Molecular Formula: C65H87NO6
• Molecular Weight: 978.41 g/mol
• Exact Mass: 977.65
• IUPAC Name: 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butyl]-4-[[1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-4,4-dimethylpentan-3-yl]oxymethyl]isoindole-1,3-dione
• SMILES: CCC(CC)(c1ccc(O)c(C)c1)c1ccc(CCC(OCc2cccc3c2C(=O)N(CCCCOc2ccc(C(CC)(CC)c4ccc(CCC(O)C(C)(C)C)c(C)c4)cc2C)C3=O)C(C)(C)C)c(C)c1
• InChI: InChI=1S/C65H87NO6/c1-15-64(16-2,52-30-32-55(67)45(7)40-52)50-29-25-48(44(6)39-50)27-35-58(63(12,13)14)72-42-49-22-21-23-54-59(49)61(70)66(60(54)69)36-19-20-37-71-56-33-31-53(41-46(56)8)65(17-3,18-4)51-28-24-47(43(5)38-51)26-34-57(68)62(9,10)11/h21-25,28-33,38-41,57-58,67-68H,15-20,26-27,34-37,42H2,1-14H3
• InChIKey: WZUFJYUXNCZGRK-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.41
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butyl]-4-[[1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-4,4-dimethylpentan-3-yl]oxymethyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butyl]-4-[[1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-4,4-dimethylpentan-3-yl]oxymethyl]isoindole-1,3-dione (CID 143107261) is 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butyl]-4-[[1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-4,4-dimethylpentan-3-yl]oxymethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butyl]-4-[[1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-4,4-dimethylpentan-3-yl]oxymethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butyl]-4-[[1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-4,4-dimethylpentan-3-yl]oxymethyl]isoindole-1,3-dione is CCC(CC)(c1ccc(O)c(C)c1)c1ccc(CCC(OCc2cccc3c2C(=O)N(CCCCOc2ccc(C(CC)(CC)c4ccc(CCC(O)C(C)(C)C)c(C)c4)cc2C)C3=O)C(C)(C)C)c(C)c1.

What is the InChIKey of 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butyl]-4-[[1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-4,4-dimethylpentan-3-yl]oxymethyl]isoindole-1,3-dione?

The InChIKey is WZUFJYUXNCZGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H87NO6/c1-15-64(16-2,52-30-32-55(67)45(7)40-52)50-29-25-48(44(6)39-50)27-35-58(63(12,13)14)72-42-49-22-21-23-54-59(49)61(70)66(60(54)69)36-19-20-37-71-56-33-31-53(41-46(56)8)65(17-3,18-4)51-28-24-47(43(5)38-51)26-34-57(68)62(9,10)11/h21-25,28-33,38-41,57-58,67-68H,15-20,26-27,34-37,42H2,1-14H3.

What are the key properties of 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butyl]-4-[[1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-4,4-dimethylpentan-3-yl]oxymethyl]isoindole-1,3-dione?

2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butyl]-4-[[1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-4,4-dimethylpentan-3-yl]oxymethyl]isoindole-1,3-dione has a molecular weight of 978.41 g/mol, XLogP of 15.20, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butyl]-4-[[1-[4-[3-(4-hydroxy-3-methylphenyl)pentan-3-yl]-2-methylphenyl]-4,4-dimethylpentan-3-yl]oxymethyl]isoindole-1,3-dione is sourced from PubChem (CID 143107261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).