1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid

C28H32N2O8 — CID 67593546

About 1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid

1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid (PubChem CID 67593546) has the molecular formula C28H32N2O8 and a molecular weight of 524.57 g/mol. Its IUPAC name is 1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid.

Molecular Properties

• Compound Name: 1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid
• PubChem CID: 67593546
• Molecular Formula: C28H32N2O8
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.22
• IUPAC Name: 1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid
• SMILES: COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3ccccc23)CC1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C24H28N2O4.C4H4O4/c1-17(27)19-8-9-22(23(16-19)28-2)29-15-5-12-26-13-10-18(11-14-26)24-20-6-3-4-7-21(20)30-25-24;5-3(6)1-2-4(7)8/h3-4,6-9,16,18H,5,10-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: XJCPLOXNKVJBSW-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 139.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid?

The IUPAC name of 1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid (CID 67593546) is 1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid.

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

The canonical SMILES for 1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid is COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3ccccc23)CC1.O=C(O)C=CC(=O)O.

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

The InChIKey is XJCPLOXNKVJBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4.C4H4O4/c1-17(27)19-8-9-22(23(16-19)28-2)29-15-5-12-26-13-10-18(11-14-26)24-20-6-3-4-7-21(20)30-25-24;5-3(6)1-2-4(7)8/h3-4,6-9,16,18H,5,10-15H2,1-2H3;1-2H,(H,5,6)(H,7,8).

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

1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid has a molecular weight of 524.57 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid is sourced from PubChem (CID 67593546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).