5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione

C40H38N2O5 — CID 59445143

About 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione

5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione (PubChem CID 59445143) has the molecular formula C40H38N2O5 and a molecular weight of 626.75 g/mol. Its IUPAC name is 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
• PubChem CID: 59445143
• Molecular Formula: C40H38N2O5
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.28
• IUPAC Name: 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
• SMILES: CCc1cc(Cc2cc(CC)c(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(CC)c2)cc(CC)c1C
• InChI: InChI=1S/C40H38N2O5/c1-7-25-16-23(17-26(8-2)22(25)5)15-24-18-27(9-3)35(28(10-4)19-24)42-39(46)32-14-12-30(21-34(32)40(42)47)36(43)29-11-13-31-33(20-29)38(45)41(6)37(31)44/h11-14,16-21H,7-10,15H2,1-6H3
• InChIKey: HQWKZEKVIHZDKC-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 91.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione?

The IUPAC name of 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione (CID 59445143) is 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione.

What is the SMILES notation for 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione?

The canonical SMILES for 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione is CCc1cc(Cc2cc(CC)c(N3C(=O)c4ccc(C(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)c(CC)c2)cc(CC)c1C.

What is the InChIKey of 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione?

The InChIKey is HQWKZEKVIHZDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2O5/c1-7-25-16-23(17-26(8-2)22(25)5)15-24-18-27(9-3)35(28(10-4)19-24)42-39(46)32-14-12-30(21-34(32)40(42)47)36(43)29-11-13-31-33(20-29)38(45)41(6)37(31)44/h11-14,16-21H,7-10,15H2,1-6H3.

What are the key properties of 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione?

5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione has a molecular weight of 626.75 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(3,5-diethyl-4-methylphenyl)methyl]-2,6-diethylphenyl]-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 59445143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).