About methyl 4-[2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
methyl 4-[2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 3666918) has the molecular formula C28H27NO7
and a molecular weight of 489.52 g/mol. Its IUPAC name is methyl 4-[2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate |
|---|
| PubChem CID | 3666918 |
|---|
| Molecular Formula | C28H27NO7 |
|---|
| Molecular Weight | 489.52 g/mol |
|---|
| Exact Mass | 489.18 |
|---|
| IUPAC Name | methyl 4-[2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate |
|---|
| SMILES | COC(=O)c1ccc(C2C=C(C(=O)Nc3ccccc3O)OC(OCc3ccc(CO)cc3)C2)cc1 |
|---|
| InChI | InChI=1S/C28H27NO7/c1-34-28(33)21-12-10-20(11-13-21)22-14-25(27(32)29-23-4-2-3-5-24(23)31)36-26(15-22)35-17-19-8-6-18(16-30)7-9-19/h2-14,22,26,30-31H,15-17H2,1H3,(H,29,32) |
|---|
| InChIKey | JGKXQOPCTZJSFP-UHFFFAOYSA-N |
|---|
| XLogP | 4.24 |
|---|
| TPSA | 114.32 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 489.52 |
| LogP ≤ 5 | 4.24 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'catechol', 'substructure': 'N/A'} |
|---|
Analyze methyl 4-[2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate 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 4-[2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The IUPAC name of methyl 4-[2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 3666918) is methyl 4-[2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc(C2C=C(C(=O)Nc3ccccc3O)OC(OCc3ccc(CO)cc3)C2)cc1.
What is the InChIKey of methyl 4-[2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
The InChIKey is JGKXQOPCTZJSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO7/c1-34-28(33)21-12-10-20(11-13-21)22-14-25(27(32)29-23-4-2-3-5-24(23)31)36-26(15-22)35-17-19-8-6-18(16-30)7-9-19/h2-14,22,26,30-31H,15-17H2,1H3,(H,29,32).
What are the key properties of methyl 4-[2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?
methyl 4-[2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 489.52 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[4-(hydroxymethyl)phenyl]methoxy]-6-[(2-hydroxyphenyl)carbamoyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 3666918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).