About [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone
[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone (PubChem CID 10051181) has the molecular formula C29H29FN2O4
and a molecular weight of 488.56 g/mol. Its IUPAC name is [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone.
Molecular Properties
| Compound Name | [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone |
|---|
| PubChem CID | 10051181 |
|---|
| Molecular Formula | C29H29FN2O4 |
|---|
| Molecular Weight | 488.56 g/mol |
|---|
| Exact Mass | 488.21 |
|---|
| IUPAC Name | [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone |
|---|
| SMILES | COc1cc(C(=O)c2ccccc2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 |
|---|
| InChI | InChI=1S/C29H29FN2O4/c1-34-27-18-22(29(33)21-6-3-2-4-7-21)8-11-25(27)35-17-5-14-32-15-12-20(13-16-32)28-24-10-9-23(30)19-26(24)36-31-28/h2-4,6-11,18-20H,5,12-17H2,1H3 |
|---|
| InChIKey | YTLSATPLIMMBNL-UHFFFAOYSA-N |
|---|
| XLogP | 5.86 |
|---|
| TPSA | 64.80 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 488.56 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone 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 [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone?
The IUPAC name of [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone (CID 10051181) is [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone.
What is the SMILES notation for [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone?
The canonical SMILES for [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone is COc1cc(C(=O)c2ccccc2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone?
The InChIKey is YTLSATPLIMMBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O4/c1-34-27-18-22(29(33)21-6-3-2-4-7-21)8-11-25(27)35-17-5-14-32-15-12-20(13-16-32)28-24-10-9-23(30)19-26(24)36-31-28/h2-4,6-11,18-20H,5,12-17H2,1H3.
What are the key properties of [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone?
[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone has a molecular weight of 488.56 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]-phenylmethanone is sourced from PubChem (CID 10051181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).