(E)-but-2-enedioic acid;bis(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone)

C52H58F2N4O10 — CID 131718779

About (E)-but-2-enedioic acid;bis(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone)

(E)-but-2-enedioic acid;bis(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone) (PubChem CID 131718779) has the molecular formula C52H58F2N4O10 and a molecular weight of 937.05 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone).

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;bis(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone)
• PubChem CID: 131718779
• Molecular Formula: C52H58F2N4O10
• Molecular Weight: 937.05 g/mol
• Exact Mass: 936.41
• IUPAC Name: (E)-but-2-enedioic acid;bis(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone)
• SMILES: CC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(C)c1.CC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(C)c1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/2C24H27FN2O3.C4H4O4/c2*1-16-14-19(17(2)28)4-7-22(16)29-13-3-10-27-11-8-18(9-12-27)24-21-6-5-20(25)15-23(21)30-26-24;5-3(6)1-2-4(7)8/h2*4-7,14-15,18H,3,8-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
• InChIKey: LNIGGAMIEHDCBI-WXXKFALUSA-N
• XLogP: 9.96
• TPSA: 185.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.05
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone)?

The IUPAC name of (E)-but-2-enedioic acid;bis(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone) (CID 131718779) is (E)-but-2-enedioic acid;bis(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone).

What is the SMILES notation for (E)-but-2-enedioic acid;bis(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone)?

The canonical SMILES for (E)-but-2-enedioic acid;bis(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone) is CC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(C)c1.CC(=O)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)c(C)c1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;bis(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone)?

The InChIKey is LNIGGAMIEHDCBI-WXXKFALUSA-N. The full InChI is InChI=1S/2C24H27FN2O3.C4H4O4/c2*1-16-14-19(17(2)28)4-7-22(16)29-13-3-10-27-11-8-18(9-12-27)24-21-6-5-20(25)15-23(21)30-26-24;5-3(6)1-2-4(7)8/h2*4-7,14-15,18H,3,8-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+.

What are the key properties of (E)-but-2-enedioic acid;bis(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone)?

(E)-but-2-enedioic acid;bis(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone) has a molecular weight of 937.05 g/mol, XLogP of 9.96, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;bis(1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methylphenyl]ethanone) is sourced from PubChem (CID 131718779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).