2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione

C50H56N2O7 — CID 100984995

About 2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione

2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione (PubChem CID 100984995) has the molecular formula C50H56N2O7 and a molecular weight of 797.01 g/mol. Its IUPAC name is 2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione
• PubChem CID: 100984995
• Molecular Formula: C50H56N2O7
• Molecular Weight: 797.01 g/mol
• Exact Mass: 796.41
• IUPAC Name: 2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione
• SMILES: O=C(CCCCCCCCCCN1C(=O)c2ccccc2C1=O)c1ccc(Oc2ccc(C(=O)CCCCCCCCCCN3C(=O)c4ccccc4C3=O)cc2)cc1
• InChI: InChI=1S/C50H56N2O7/c53-45(25-13-9-5-1-3-7-11-19-35-51-47(55)41-21-15-16-22-42(41)48(51)56)37-27-31-39(32-28-37)59-40-33-29-38(30-34-40)46(54)26-14-10-6-2-4-8-12-20-36-52-49(57)43-23-17-18-24-44(43)50(52)58/h15-18,21-24,27-34H,1-14,19-20,25-26,35-36H2
• InChIKey: SDQJFCGDZTXVEK-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 118.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.01
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione?

The IUPAC name of 2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione (CID 100984995) is 2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione?

The canonical SMILES for 2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione is O=C(CCCCCCCCCCN1C(=O)c2ccccc2C1=O)c1ccc(Oc2ccc(C(=O)CCCCCCCCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.

What is the InChIKey of 2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione?

The InChIKey is SDQJFCGDZTXVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N2O7/c53-45(25-13-9-5-1-3-7-11-19-35-51-47(55)41-21-15-16-22-42(41)48(51)56)37-27-31-39(32-28-37)59-40-33-29-38(30-34-40)46(54)26-14-10-6-2-4-8-12-20-36-52-49(57)43-23-17-18-24-44(43)50(52)58/h15-18,21-24,27-34H,1-14,19-20,25-26,35-36H2.

What are the key properties of 2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione?

2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione has a molecular weight of 797.01 g/mol, XLogP of 11.46, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione is sourced from PubChem (CID 100984995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).