About bis((Z)-but-2-enedioic acid);(Z)-3-[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one
bis((Z)-but-2-enedioic acid);(Z)-3-[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one (PubChem CID 6435719) has the molecular formula C32H38N2O12
and a molecular weight of 642.66 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);(Z)-3-[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one.
Molecular Properties
| Compound Name | bis((Z)-but-2-enedioic acid);(Z)-3-[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one |
|---|
| PubChem CID | 6435719 |
|---|
| Molecular Formula | C32H38N2O12 |
|---|
| Molecular Weight | 642.66 g/mol |
|---|
| Exact Mass | 642.24 |
|---|
| IUPAC Name | bis((Z)-but-2-enedioic acid);(Z)-3-[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one |
|---|
| SMILES | CC(=O)/C(=C/c1ccccc1)Oc1ccccc1OCC(O)CN1CCN(C)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O |
|---|
| InChI | InChI=1S/C24H30N2O4.2C4H4O4/c1-19(27)24(16-20-8-4-3-5-9-20)30-23-11-7-6-10-22(23)29-18-21(28)17-26-14-12-25(2)13-15-26;2*5-3(6)1-2-4(7)8/h3-11,16,21,28H,12-15,17-18H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b24-16-;2*2-1- |
|---|
| InChIKey | YSBHKFMOZZHNGL-XUPSFGKCSA-N |
|---|
| XLogP | 2.11 |
|---|
| TPSA | 211.44 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 46 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 642.66 |
| LogP ≤ 5 | 2.11 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze bis((Z)-but-2-enedioic acid);(Z)-3-[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one 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 bis((Z)-but-2-enedioic acid);(Z)-3-[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one?
The IUPAC name of bis((Z)-but-2-enedioic acid);(Z)-3-[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one (CID 6435719) is bis((Z)-but-2-enedioic acid);(Z)-3-[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);(Z)-3-[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one?
The canonical SMILES for bis((Z)-but-2-enedioic acid);(Z)-3-[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one is CC(=O)/C(=C/c1ccccc1)Oc1ccccc1OCC(O)CN1CCN(C)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);(Z)-3-[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one?
The InChIKey is YSBHKFMOZZHNGL-XUPSFGKCSA-N. The full InChI is InChI=1S/C24H30N2O4.2C4H4O4/c1-19(27)24(16-20-8-4-3-5-9-20)30-23-11-7-6-10-22(23)29-18-21(28)17-26-14-12-25(2)13-15-26;2*5-3(6)1-2-4(7)8/h3-11,16,21,28H,12-15,17-18H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b24-16-;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);(Z)-3-[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one?
bis((Z)-but-2-enedioic acid);(Z)-3-[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one has a molecular weight of 642.66 g/mol, XLogP of 2.11, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);(Z)-3-[2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-4-phenylbut-3-en-2-one is sourced from PubChem (CID 6435719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).