(E)-but-2-enedioic acid;5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-nitroisoindole-1,3-dione

C26H23FN4O9 — CID 67558933

About (E)-but-2-enedioic acid;5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-nitroisoindole-1,3-dione

(E)-but-2-enedioic acid;5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-nitroisoindole-1,3-dione (PubChem CID 67558933) has the molecular formula C26H23FN4O9 and a molecular weight of 554.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-nitroisoindole-1,3-dione
• PubChem CID: 67558933
• Molecular Formula: C26H23FN4O9
• Molecular Weight: 554.49 g/mol
• Exact Mass: 554.14
• IUPAC Name: (E)-but-2-enedioic acid;5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-nitroisoindole-1,3-dione
• SMILES: CCc1c(N2CCC(c3noc4cc(F)ccc34)CC2)cc2c(c1[N+](=O)[O-])C(=O)NC2=O.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C22H19FN4O5.C4H4O4/c1-2-13-16(10-15-18(20(13)27(30)31)22(29)24-21(15)28)26-7-5-11(6-8-26)19-14-4-3-12(23)9-17(14)32-25-19;5-3(6)1-2-4(7)8/h3-4,9-11H,2,5-8H2,1H3,(H,24,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: CZXKBJKLUSZDQC-WLHGVMLRSA-N
• XLogP: 3.42
• TPSA: 193.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-nitroisoindole-1,3-dione?

The IUPAC name of (E)-but-2-enedioic acid;5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-nitroisoindole-1,3-dione (CID 67558933) is (E)-but-2-enedioic acid;5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-nitroisoindole-1,3-dione.

What is the SMILES notation for (E)-but-2-enedioic acid;5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-nitroisoindole-1,3-dione?

The canonical SMILES for (E)-but-2-enedioic acid;5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-nitroisoindole-1,3-dione is CCc1c(N2CCC(c3noc4cc(F)ccc34)CC2)cc2c(c1[N+](=O)[O-])C(=O)NC2=O.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-nitroisoindole-1,3-dione?

The InChIKey is CZXKBJKLUSZDQC-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H19FN4O5.C4H4O4/c1-2-13-16(10-15-18(20(13)27(30)31)22(29)24-21(15)28)26-7-5-11(6-8-26)19-14-4-3-12(23)9-17(14)32-25-19;5-3(6)1-2-4(7)8/h3-4,9-11H,2,5-8H2,1H3,(H,24,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of (E)-but-2-enedioic acid;5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-nitroisoindole-1,3-dione?

(E)-but-2-enedioic acid;5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 554.49 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;5-ethyl-6-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 67558933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).