About methyl 2-[6-[chloro-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate
methyl 2-[6-[chloro-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate (PubChem CID 87147581) has the molecular formula C24H23ClF2NO6P
and a molecular weight of 525.87 g/mol. Its IUPAC name is methyl 2-[6-[chloro-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate.
Molecular Properties
| Compound Name | methyl 2-[6-[chloro-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate |
|---|
| PubChem CID | 87147581 |
|---|
| Molecular Formula | C24H23ClF2NO6P |
|---|
| Molecular Weight | 525.87 g/mol |
|---|
| Exact Mass | 525.09 |
|---|
| IUPAC Name | methyl 2-[6-[chloro-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate |
|---|
| SMILES | COC(=O)C(C)c1ccc2cc(OP(=O)(Cl)N[C@@H](C)C(=O)OCc3ccc(F)cc3F)ccc2c1 |
|---|
| InChI | InChI=1S/C24H23ClF2NO6P/c1-14(23(29)32-3)16-4-5-18-11-21(9-7-17(18)10-16)34-35(25,31)28-15(2)24(30)33-13-19-6-8-20(26)12-22(19)27/h4-12,14-15H,13H2,1-3H3,(H,28,31)/t14?,15-,35?/m0/s1 |
|---|
| InChIKey | BLQLXOHTCFSJSB-ZUSJLOJCSA-N |
|---|
| XLogP | 5.84 |
|---|
| TPSA | 90.93 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 525.87 |
| LogP ≤ 5 | 5.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze methyl 2-[6-[chloro-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate 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 methyl 2-[6-[chloro-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate?
The IUPAC name of methyl 2-[6-[chloro-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate (CID 87147581) is methyl 2-[6-[chloro-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate.
What is the SMILES notation for methyl 2-[6-[chloro-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate?
The canonical SMILES for methyl 2-[6-[chloro-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate is COC(=O)C(C)c1ccc2cc(OP(=O)(Cl)N[C@@H](C)C(=O)OCc3ccc(F)cc3F)ccc2c1.
What is the InChIKey of methyl 2-[6-[chloro-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate?
The InChIKey is BLQLXOHTCFSJSB-ZUSJLOJCSA-N. The full InChI is InChI=1S/C24H23ClF2NO6P/c1-14(23(29)32-3)16-4-5-18-11-21(9-7-17(18)10-16)34-35(25,31)28-15(2)24(30)33-13-19-6-8-20(26)12-22(19)27/h4-12,14-15H,13H2,1-3H3,(H,28,31)/t14?,15-,35?/m0/s1.
What are the key properties of methyl 2-[6-[chloro-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate?
methyl 2-[6-[chloro-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate has a molecular weight of 525.87 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[chloro-[[(2S)-1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate is sourced from PubChem (CID 87147581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).