(E)-but-2-enedioic acid;bis(6-fluoro-3-[1-[3-(1H-indol-7-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole)

C50H52F2N6O8 — CID 131722719

About (E)-but-2-enedioic acid;bis(6-fluoro-3-[1-[3-(1H-indol-7-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole)

(E)-but-2-enedioic acid;bis(6-fluoro-3-[1-[3-(1H-indol-7-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole) (PubChem CID 131722719) has the molecular formula C50H52F2N6O8 and a molecular weight of 903.00 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(6-fluoro-3-[1-[3-(1H-indol-7-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole).

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;bis(6-fluoro-3-[1-[3-(1H-indol-7-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole)
• PubChem CID: 131722719
• Molecular Formula: C50H52F2N6O8
• Molecular Weight: 903.00 g/mol
• Exact Mass: 902.38
• IUPAC Name: (E)-but-2-enedioic acid;bis(6-fluoro-3-[1-[3-(1H-indol-7-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole)
• SMILES: Fc1ccc2c(C3CCN(CCCOc4cccc5cc[nH]c45)CC3)noc2c1.Fc1ccc2c(C3CCN(CCCOc4cccc5cc[nH]c45)CC3)noc2c1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/2C23H24FN3O2.C4H4O4/c2*24-18-5-6-19-21(15-18)29-26-22(19)17-8-12-27(13-9-17)11-2-14-28-20-4-1-3-16-7-10-25-23(16)20;5-3(6)1-2-4(7)8/h2*1,3-7,10,15,17,25H,2,8-9,11-14H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
• InChIKey: WGTJUTCWBPQBNK-WXXKFALUSA-N
• XLogP: 9.91
• TPSA: 183.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.00
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(6-fluoro-3-[1-[3-(1H-indol-7-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole)?

The IUPAC name of (E)-but-2-enedioic acid;bis(6-fluoro-3-[1-[3-(1H-indol-7-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole) (CID 131722719) is (E)-but-2-enedioic acid;bis(6-fluoro-3-[1-[3-(1H-indol-7-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole).

What is the SMILES notation for (E)-but-2-enedioic acid;bis(6-fluoro-3-[1-[3-(1H-indol-7-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole)?

The canonical SMILES for (E)-but-2-enedioic acid;bis(6-fluoro-3-[1-[3-(1H-indol-7-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole) is Fc1ccc2c(C3CCN(CCCOc4cccc5cc[nH]c45)CC3)noc2c1.Fc1ccc2c(C3CCN(CCCOc4cccc5cc[nH]c45)CC3)noc2c1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;bis(6-fluoro-3-[1-[3-(1H-indol-7-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole)?

The InChIKey is WGTJUTCWBPQBNK-WXXKFALUSA-N. The full InChI is InChI=1S/2C23H24FN3O2.C4H4O4/c2*24-18-5-6-19-21(15-18)29-26-22(19)17-8-12-27(13-9-17)11-2-14-28-20-4-1-3-16-7-10-25-23(16)20;5-3(6)1-2-4(7)8/h2*1,3-7,10,15,17,25H,2,8-9,11-14H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+.

What are the key properties of (E)-but-2-enedioic acid;bis(6-fluoro-3-[1-[3-(1H-indol-7-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole)?

(E)-but-2-enedioic acid;bis(6-fluoro-3-[1-[3-(1H-indol-7-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole) has a molecular weight of 903.00 g/mol, XLogP of 9.91, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;bis(6-fluoro-3-[1-[3-(1H-indol-7-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole) is sourced from PubChem (CID 131722719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).