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'} |
|---|
Analyze 1-[4-[3-[4-(1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone;but-2-enedioic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
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).