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

C52H60F2N6O12 — CID 131718778

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

(E)-but-2-enedioic acid;bis(N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide) (PubChem CID 131718778) has the molecular formula C52H60F2N6O12 and a molecular weight of 999.08 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide).

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;bis(N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide)
• PubChem CID: 131718778
• Molecular Formula: C52H60F2N6O12
• Molecular Weight: 999.08 g/mol
• Exact Mass: 998.42
• IUPAC Name: (E)-but-2-enedioic acid;bis(N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide)
• SMILES: COc1ccc(NC(C)=O)cc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.COc1ccc(NC(C)=O)cc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/2C24H28FN3O4.C4H4O4/c2*1-16(29)26-19-5-7-21(30-2)23(15-19)31-13-3-10-28-11-8-17(9-12-28)24-20-6-4-18(25)14-22(20)32-27-24;5-3(6)1-2-4(7)8/h2*4-7,14-15,17H,3,8-13H2,1-2H3,(H,26,29);1-2H,(H,5,6)(H,7,8)/b;;2-1+
• InChIKey: YYWQTNADJYEDBL-WXXKFALUSA-N
• XLogP: 8.88
• TPSA: 228.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.08
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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(N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide)?

The IUPAC name of (E)-but-2-enedioic acid;bis(N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide) (CID 131718778) is (E)-but-2-enedioic acid;bis(N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide).

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

The canonical SMILES for (E)-but-2-enedioic acid;bis(N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide) is COc1ccc(NC(C)=O)cc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.COc1ccc(NC(C)=O)cc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)/C=C/C(=O)O.

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

The InChIKey is YYWQTNADJYEDBL-WXXKFALUSA-N. The full InChI is InChI=1S/2C24H28FN3O4.C4H4O4/c2*1-16(29)26-19-5-7-21(30-2)23(15-19)31-13-3-10-28-11-8-17(9-12-28)24-20-6-4-18(25)14-22(20)32-27-24;5-3(6)1-2-4(7)8/h2*4-7,14-15,17H,3,8-13H2,1-2H3,(H,26,29);1-2H,(H,5,6)(H,7,8)/b;;2-1+.

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

(E)-but-2-enedioic acid;bis(N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide) has a molecular weight of 999.08 g/mol, XLogP of 8.88, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;bis(N-[3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyphenyl]acetamide) is sourced from PubChem (CID 131718778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).