5-[2-[N-[2-(1,3-dioxoisoindol-5-yl)oxyethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethoxy]isoindole-1,3-dione

C34H26N4O8 — CID 100995712

About 5-[2-[N-[2-(1,3-dioxoisoindol-5-yl)oxyethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethoxy]isoindole-1,3-dione

5-[2-[N-[2-(1,3-dioxoisoindol-5-yl)oxyethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethoxy]isoindole-1,3-dione (PubChem CID 100995712) has the molecular formula C34H26N4O8 and a molecular weight of 618.60 g/mol. Its IUPAC name is 5-[2-[N-[2-(1,3-dioxoisoindol-5-yl)oxyethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[N-[2-(1,3-dioxoisoindol-5-yl)oxyethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethoxy]isoindole-1,3-dione
• PubChem CID: 100995712
• Molecular Formula: C34H26N4O8
• Molecular Weight: 618.60 g/mol
• Exact Mass: 618.18
• IUPAC Name: 5-[2-[N-[2-(1,3-dioxoisoindol-5-yl)oxyethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethoxy]isoindole-1,3-dione
• SMILES: O=C1NC(=O)c2cc(OCCN(CCOc3ccc4c(c3)C(=O)NC4=O)c3ccc(/C=C/c4ccc([N+](=O)[O-])cc4)cc3)ccc21
• InChI: InChI=1S/C34H26N4O8/c39-31-27-13-11-25(19-29(27)33(41)35-31)45-17-15-37(16-18-46-26-12-14-28-30(20-26)34(42)36-32(28)40)23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)38(43)44/h1-14,19-20H,15-18H2,(H,35,39,41)(H,36,40,42)/b2-1+
• InChIKey: OJDHKPBYEPMXKI-OWOJBTEDSA-N
• XLogP: 4.50
• TPSA: 157.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[N-[2-(1,3-dioxoisoindol-5-yl)oxyethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethoxy]isoindole-1,3-dione?

The IUPAC name of 5-[2-[N-[2-(1,3-dioxoisoindol-5-yl)oxyethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethoxy]isoindole-1,3-dione (CID 100995712) is 5-[2-[N-[2-(1,3-dioxoisoindol-5-yl)oxyethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethoxy]isoindole-1,3-dione.

What is the SMILES notation for 5-[2-[N-[2-(1,3-dioxoisoindol-5-yl)oxyethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethoxy]isoindole-1,3-dione?

The canonical SMILES for 5-[2-[N-[2-(1,3-dioxoisoindol-5-yl)oxyethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethoxy]isoindole-1,3-dione is O=C1NC(=O)c2cc(OCCN(CCOc3ccc4c(c3)C(=O)NC4=O)c3ccc(/C=C/c4ccc([N+](=O)[O-])cc4)cc3)ccc21.

What is the InChIKey of 5-[2-[N-[2-(1,3-dioxoisoindol-5-yl)oxyethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethoxy]isoindole-1,3-dione?

The InChIKey is OJDHKPBYEPMXKI-OWOJBTEDSA-N. The full InChI is InChI=1S/C34H26N4O8/c39-31-27-13-11-25(19-29(27)33(41)35-31)45-17-15-37(16-18-46-26-12-14-28-30(20-26)34(42)36-32(28)40)23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)38(43)44/h1-14,19-20H,15-18H2,(H,35,39,41)(H,36,40,42)/b2-1+.

What are the key properties of 5-[2-[N-[2-(1,3-dioxoisoindol-5-yl)oxyethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethoxy]isoindole-1,3-dione?

5-[2-[N-[2-(1,3-dioxoisoindol-5-yl)oxyethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethoxy]isoindole-1,3-dione has a molecular weight of 618.60 g/mol, XLogP of 4.50, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[N-[2-(1,3-dioxoisoindol-5-yl)oxyethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 100995712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).