About (E)-3-[4-[[5-[(3,4-difluorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-3-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-enal
(E)-3-[4-[[5-[(3,4-difluorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-3-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-enal (PubChem CID 87357172) has the molecular formula C41H36F3N3O5
and a molecular weight of 707.75 g/mol. Its IUPAC name is (E)-3-[4-[[5-[(3,4-difluorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-3-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-enal.
Molecular Properties
| Compound Name | (E)-3-[4-[[5-[(3,4-difluorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-3-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-enal |
|---|
| PubChem CID | 87357172 |
|---|
| Molecular Formula | C41H36F3N3O5 |
|---|
| Molecular Weight | 707.75 g/mol |
|---|
| Exact Mass | 707.26 |
|---|
| IUPAC Name | (E)-3-[4-[[5-[(3,4-difluorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-3-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-enal |
|---|
| SMILES | Cc1ccc(OCC(=O)c2ccc(CN3CCN(/C(=C/C=O)c4ccc(Oc5ccc(OCc6ccc(F)c(F)c6)cn5)c(F)c4)CC3)cc2)cc1 |
|---|
| InChI | InChI=1S/C41H36F3N3O5/c1-28-2-10-33(11-3-28)51-27-39(49)31-7-4-29(5-8-31)25-46-17-19-47(20-18-46)38(16-21-48)32-9-14-40(37(44)23-32)52-41-15-12-34(24-45-41)50-26-30-6-13-35(42)36(43)22-30/h2-16,21-24H,17-20,25-27H2,1H3/b38-16+ |
|---|
| InChIKey | LSUFFHNBTXUJGO-AIMOZCANSA-N |
|---|
| XLogP | 7.80 |
|---|
| TPSA | 81.20 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 14 |
|---|
| Heavy Atoms | 52 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 707.75 |
| LogP ≤ 5 | 7.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (E)-3-[4-[[5-[(3,4-difluorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-3-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-enal 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)-3-[4-[[5-[(3,4-difluorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-3-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-enal?
The IUPAC name of (E)-3-[4-[[5-[(3,4-difluorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-3-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-enal (CID 87357172) is (E)-3-[4-[[5-[(3,4-difluorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-3-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-[[5-[(3,4-difluorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-3-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-enal?
The canonical SMILES for (E)-3-[4-[[5-[(3,4-difluorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-3-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-enal is Cc1ccc(OCC(=O)c2ccc(CN3CCN(/C(=C/C=O)c4ccc(Oc5ccc(OCc6ccc(F)c(F)c6)cn5)c(F)c4)CC3)cc2)cc1.
What is the InChIKey of (E)-3-[4-[[5-[(3,4-difluorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-3-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-enal?
The InChIKey is LSUFFHNBTXUJGO-AIMOZCANSA-N. The full InChI is InChI=1S/C41H36F3N3O5/c1-28-2-10-33(11-3-28)51-27-39(49)31-7-4-29(5-8-31)25-46-17-19-47(20-18-46)38(16-21-48)32-9-14-40(37(44)23-32)52-41-15-12-34(24-45-41)50-26-30-6-13-35(42)36(43)22-30/h2-16,21-24H,17-20,25-27H2,1H3/b38-16+.
What are the key properties of (E)-3-[4-[[5-[(3,4-difluorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-3-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-enal?
(E)-3-[4-[[5-[(3,4-difluorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-3-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-enal has a molecular weight of 707.75 g/mol, XLogP of 7.80, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[5-[(3,4-difluorophenyl)methoxy]-2-pyridinyl]oxy]-3-fluorophenyl]-3-[4-[[4-[2-(4-methylphenoxy)acetyl]phenyl]methyl]piperazin-1-yl]prop-2-enal is sourced from PubChem (CID 87357172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).