About (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 10049904) has the molecular formula C28H29FN2O3
and a molecular weight of 460.55 g/mol. Its IUPAC name is (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one |
|---|
| PubChem CID | 10049904 |
|---|
| Molecular Formula | C28H29FN2O3 |
|---|
| Molecular Weight | 460.55 g/mol |
|---|
| Exact Mass | 460.22 |
|---|
| IUPAC Name | (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one |
|---|
| SMILES | COc1ccc(C(=O)/C=C/c2cc(-c3cccc(CO)c3)ccc2N2CCN(C)CC2)c(F)c1 |
|---|
| InChI | InChI=1S/C28H29FN2O3/c1-30-12-14-31(15-13-30)27-10-6-22(21-5-3-4-20(16-21)19-32)17-23(27)7-11-28(33)25-9-8-24(34-2)18-26(25)29/h3-11,16-18,32H,12-15,19H2,1-2H3/b11-7+ |
|---|
| InChIKey | XQBALLMJIULXGO-YRNVUSSQSA-N |
|---|
| XLogP | 4.64 |
|---|
| TPSA | 53.01 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 460.55 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-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 (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (CID 10049904) is (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cc(-c3cccc(CO)c3)ccc2N2CCN(C)CC2)c(F)c1.
What is the InChIKey of (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is XQBALLMJIULXGO-YRNVUSSQSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-30-12-14-31(15-13-30)27-10-6-22(21-5-3-4-20(16-21)19-32)17-23(27)7-11-28(33)25-9-8-24(34-2)18-26(25)29/h3-11,16-18,32H,12-15,19H2,1-2H3/b11-7+.
What are the key properties of (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 460.55 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-[3-(hydroxymethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 10049904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).