2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione

C31H18N2O5 — CID 5337768

About 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione

2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione (PubChem CID 5337768) has the molecular formula C31H18N2O5 and a molecular weight of 498.49 g/mol. Its IUPAC name is 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione
• PubChem CID: 5337768
• Molecular Formula: C31H18N2O5
• Molecular Weight: 498.49 g/mol
• Exact Mass: 498.12
• IUPAC Name: 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione
• SMILES: O=C(/C=C/c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C31H18N2O5/c34-27(20-8-6-10-22(18-20)33-30(37)25-13-3-4-14-26(25)31(33)38)16-15-19-7-5-9-21(17-19)32-28(35)23-11-1-2-12-24(23)29(32)36/h1-18H/b16-15+
• InChIKey: FTBZAWHKXLLCEV-FOCLMDBBSA-N
• XLogP: 5.18
• TPSA: 91.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.49
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione (CID 5337768) is 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione is O=C(/C=C/c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1.

What is the InChIKey of 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione?

The InChIKey is FTBZAWHKXLLCEV-FOCLMDBBSA-N. The full InChI is InChI=1S/C31H18N2O5/c34-27(20-8-6-10-22(18-20)33-30(37)25-13-3-4-14-26(25)31(33)38)16-15-19-7-5-9-21(17-19)32-28(35)23-11-1-2-12-24(23)29(32)36/h1-18H/b16-15+.

What are the key properties of 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione?

2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione has a molecular weight of 498.49 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 5337768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).