About methyl 4-[[2-hydroxy-3-(1-methoxyethenyl)naphthalen-1-yl]methyl]-3-[(S)-hydroxy(methoxy)methyl]naphthalene-2-carboxylate
methyl 4-[[2-hydroxy-3-(1-methoxyethenyl)naphthalen-1-yl]methyl]-3-[(S)-hydroxy(methoxy)methyl]naphthalene-2-carboxylate (PubChem CID 168949593) has the molecular formula C28H26O6
and a molecular weight of 458.51 g/mol. Its IUPAC name is methyl 4-[[2-hydroxy-3-(1-methoxyethenyl)naphthalen-1-yl]methyl]-3-[(S)-hydroxy(methoxy)methyl]naphthalene-2-carboxylate.
Molecular Properties
| Compound Name | methyl 4-[[2-hydroxy-3-(1-methoxyethenyl)naphthalen-1-yl]methyl]-3-[(S)-hydroxy(methoxy)methyl]naphthalene-2-carboxylate |
|---|
| PubChem CID | 168949593 |
|---|
| Molecular Formula | C28H26O6 |
|---|
| Molecular Weight | 458.51 g/mol |
|---|
| Exact Mass | 458.17 |
|---|
| IUPAC Name | methyl 4-[[2-hydroxy-3-(1-methoxyethenyl)naphthalen-1-yl]methyl]-3-[(S)-hydroxy(methoxy)methyl]naphthalene-2-carboxylate |
|---|
| SMILES | C=C(OC)c1cc2ccccc2c(Cc2c([C@@H](O)OC)c(C(=O)OC)cc3ccccc23)c1O |
|---|
| InChI | InChI=1S/C28H26O6/c1-16(32-2)21-13-17-9-6-8-12-20(17)23(26(21)29)15-22-19-11-7-5-10-18(19)14-24(27(30)33-3)25(22)28(31)34-4/h5-14,28-29,31H,1,15H2,2-4H3/t28-/m0/s1 |
|---|
| InChIKey | FIRXVUKEQIOCCW-NDEPHWFRSA-N |
|---|
| XLogP | 5.33 |
|---|
| TPSA | 85.22 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 458.51 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Analyze methyl 4-[[2-hydroxy-3-(1-methoxyethenyl)naphthalen-1-yl]methyl]-3-[(S)-hydroxy(methoxy)methyl]naphthalene-2-carboxylate 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-hydroxy-3-(1-methoxyethenyl)naphthalen-1-yl]methyl]-3-[(S)-hydroxy(methoxy)methyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 4-[[2-hydroxy-3-(1-methoxyethenyl)naphthalen-1-yl]methyl]-3-[(S)-hydroxy(methoxy)methyl]naphthalene-2-carboxylate (CID 168949593) is methyl 4-[[2-hydroxy-3-(1-methoxyethenyl)naphthalen-1-yl]methyl]-3-[(S)-hydroxy(methoxy)methyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-[[2-hydroxy-3-(1-methoxyethenyl)naphthalen-1-yl]methyl]-3-[(S)-hydroxy(methoxy)methyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 4-[[2-hydroxy-3-(1-methoxyethenyl)naphthalen-1-yl]methyl]-3-[(S)-hydroxy(methoxy)methyl]naphthalene-2-carboxylate is C=C(OC)c1cc2ccccc2c(Cc2c([C@@H](O)OC)c(C(=O)OC)cc3ccccc23)c1O.
What is the InChIKey of methyl 4-[[2-hydroxy-3-(1-methoxyethenyl)naphthalen-1-yl]methyl]-3-[(S)-hydroxy(methoxy)methyl]naphthalene-2-carboxylate?
The InChIKey is FIRXVUKEQIOCCW-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H26O6/c1-16(32-2)21-13-17-9-6-8-12-20(17)23(26(21)29)15-22-19-11-7-5-10-18(19)14-24(27(30)33-3)25(22)28(31)34-4/h5-14,28-29,31H,1,15H2,2-4H3/t28-/m0/s1.
What are the key properties of methyl 4-[[2-hydroxy-3-(1-methoxyethenyl)naphthalen-1-yl]methyl]-3-[(S)-hydroxy(methoxy)methyl]naphthalene-2-carboxylate?
methyl 4-[[2-hydroxy-3-(1-methoxyethenyl)naphthalen-1-yl]methyl]-3-[(S)-hydroxy(methoxy)methyl]naphthalene-2-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-hydroxy-3-(1-methoxyethenyl)naphthalen-1-yl]methyl]-3-[(S)-hydroxy(methoxy)methyl]naphthalene-2-carboxylate is sourced from PubChem (CID 168949593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).