1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione

C39H42N2O3 — CID 153309710

About 1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione

1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione (PubChem CID 153309710) has the molecular formula C39H42N2O3 and a molecular weight of 586.78 g/mol. Its IUPAC name is 1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione
• PubChem CID: 153309710
• Molecular Formula: C39H42N2O3
• Molecular Weight: 586.78 g/mol
• Exact Mass: 586.32
• IUPAC Name: 1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione
• SMILES: Cc1c(C)c(-c2ccnc(-c3ccccc3)c2)c(C)c(C)c1-c1ccc(OCCCCCCCCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C39H42N2O3/c1-27-29(3)39(33-22-23-40-35(26-33)31-14-10-9-11-15-31)30(4)28(2)38(27)32-16-18-34(19-17-32)44-25-13-8-6-5-7-12-24-41-36(42)20-21-37(41)43/h9-11,14-23,26H,5-8,12-13,24-25H2,1-4H3
• InChIKey: FXWUUWUHFGLYPL-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 59.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.78
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione?

The IUPAC name of 1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione (CID 153309710) is 1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione is Cc1c(C)c(-c2ccnc(-c3ccccc3)c2)c(C)c(C)c1-c1ccc(OCCCCCCCCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of 1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione?

The InChIKey is FXWUUWUHFGLYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O3/c1-27-29(3)39(33-22-23-40-35(26-33)31-14-10-9-11-15-31)30(4)28(2)38(27)32-16-18-34(19-17-32)44-25-13-8-6-5-7-12-24-41-36(42)20-21-37(41)43/h9-11,14-23,26H,5-8,12-13,24-25H2,1-4H3.

What are the key properties of 1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione?

1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione has a molecular weight of 586.78 g/mol, XLogP of 8.96, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[4-[2,3,5,6-tetramethyl-4-(2-phenyl-4-pyridinyl)phenyl]phenoxy]octyl]pyrrole-2,5-dione is sourced from PubChem (CID 153309710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).