2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione

C38H48N2O4 — CID 142691970

About 2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione

2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione (PubChem CID 142691970) has the molecular formula C38H48N2O4 and a molecular weight of 596.81 g/mol. Its IUPAC name is 2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione
• PubChem CID: 142691970
• Molecular Formula: C38H48N2O4
• Molecular Weight: 596.81 g/mol
• Exact Mass: 596.36
• IUPAC Name: 2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCCCCCCCCC=CC=CCCCCCCCCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C38H48N2O4/c41-35-31-25-19-20-26-32(31)36(42)39(35)29-23-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-24-30-40-37(43)33-27-21-22-28-34(33)38(40)44/h1-4,19-22,25-28H,5-18,23-24,29-30H2
• InChIKey: NOAAWGHCKXHBOV-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.81
LogP ≤ 5	8.93
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione?

The IUPAC name of 2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione (CID 142691970) is 2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione?

The canonical SMILES for 2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCCCCC=CC=CCCCCCCCCCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione?

The InChIKey is NOAAWGHCKXHBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O4/c41-35-31-25-19-20-26-32(31)36(42)39(35)29-23-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-24-30-40-37(43)33-27-21-22-28-34(33)38(40)44/h1-4,19-22,25-28H,5-18,23-24,29-30H2.

What are the key properties of 2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione?

2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione has a molecular weight of 596.81 g/mol, XLogP of 8.93, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione is sourced from PubChem (CID 142691970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).