2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione

C39H47NO4 — CID 58598428

About 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione

2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione (PubChem CID 58598428) has the molecular formula C39H47NO4 and a molecular weight of 593.81 g/mol. Its IUPAC name is 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione
• PubChem CID: 58598428
• Molecular Formula: C39H47NO4
• Molecular Weight: 593.81 g/mol
• Exact Mass: 593.35
• IUPAC Name: 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione
• SMILES: CCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(OCCCCCN3C(=O)c4ccccc4C3=O)c(C)c2)cc1C)CC
• InChI: InChI=1S/C39H47NO4/c1-7-38(43,8-2)23-22-30-18-19-31(26-28(30)5)39(9-3,10-4)32-20-21-35(29(6)27-32)44-25-15-11-14-24-40-36(41)33-16-12-13-17-34(33)37(40)42/h12-13,16-21,26-27,43H,7-11,14-15,24-25H2,1-6H3
• InChIKey: CWZHWQNOSMXVJH-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.81
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione?

The IUPAC name of 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione (CID 58598428) is 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione?

The canonical SMILES for 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione is CCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(OCCCCCN3C(=O)c4ccccc4C3=O)c(C)c2)cc1C)CC.

What is the InChIKey of 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione?

The InChIKey is CWZHWQNOSMXVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47NO4/c1-7-38(43,8-2)23-22-30-18-19-31(26-28(30)5)39(9-3,10-4)32-20-21-35(29(6)27-32)44-25-15-11-14-24-40-36(41)33-16-12-13-17-34(33)37(40)42/h12-13,16-21,26-27,43H,7-11,14-15,24-25H2,1-6H3.

What are the key properties of 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione?

2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione has a molecular weight of 593.81 g/mol, XLogP of 8.16, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[3-[4-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 58598428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).