About 2-[[3-methyl-6-[[3-[[7-methyl-3-(oxiran-2-ylmethoxy)naphthalen-2-yl]methyl]phenyl]methyl]naphthalen-2-yl]oxymethyl]oxirane
2-[[3-methyl-6-[[3-[[7-methyl-3-(oxiran-2-ylmethoxy)naphthalen-2-yl]methyl]phenyl]methyl]naphthalen-2-yl]oxymethyl]oxirane (PubChem CID 20578598) has the molecular formula C36H34O4
and a molecular weight of 530.66 g/mol. Its IUPAC name is 2-[[3-methyl-6-[[3-[[7-methyl-3-(oxiran-2-ylmethoxy)naphthalen-2-yl]methyl]phenyl]methyl]naphthalen-2-yl]oxymethyl]oxirane.
Molecular Properties
| Compound Name | 2-[[3-methyl-6-[[3-[[7-methyl-3-(oxiran-2-ylmethoxy)naphthalen-2-yl]methyl]phenyl]methyl]naphthalen-2-yl]oxymethyl]oxirane |
|---|
| PubChem CID | 20578598 |
|---|
| Molecular Formula | C36H34O4 |
|---|
| Molecular Weight | 530.66 g/mol |
|---|
| Exact Mass | 530.25 |
|---|
| IUPAC Name | 2-[[3-methyl-6-[[3-[[7-methyl-3-(oxiran-2-ylmethoxy)naphthalen-2-yl]methyl]phenyl]methyl]naphthalen-2-yl]oxymethyl]oxirane |
|---|
| SMILES | Cc1ccc2cc(OCC3CO3)c(Cc3cccc(Cc4ccc5cc(OCC6CO6)c(C)cc5c4)c3)cc2c1 |
|---|
| InChI | InChI=1S/C36H34O4/c1-23-6-8-28-18-36(40-22-34-20-38-34)32(16-30(28)10-23)15-26-5-3-4-25(12-26)13-27-7-9-29-17-35(39-21-33-19-37-33)24(2)11-31(29)14-27/h3-12,14,16-18,33-34H,13,15,19-22H2,1-2H3 |
|---|
| InChIKey | KAYIFIUCQLISFH-UHFFFAOYSA-N |
|---|
| XLogP | 7.35 |
|---|
| TPSA | 43.52 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 530.66 |
| LogP ≤ 5 | 7.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
|---|
Analyze 2-[[3-methyl-6-[[3-[[7-methyl-3-(oxiran-2-ylmethoxy)naphthalen-2-yl]methyl]phenyl]methyl]naphthalen-2-yl]oxymethyl]oxirane 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 2-[[3-methyl-6-[[3-[[7-methyl-3-(oxiran-2-ylmethoxy)naphthalen-2-yl]methyl]phenyl]methyl]naphthalen-2-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[3-methyl-6-[[3-[[7-methyl-3-(oxiran-2-ylmethoxy)naphthalen-2-yl]methyl]phenyl]methyl]naphthalen-2-yl]oxymethyl]oxirane (CID 20578598) is 2-[[3-methyl-6-[[3-[[7-methyl-3-(oxiran-2-ylmethoxy)naphthalen-2-yl]methyl]phenyl]methyl]naphthalen-2-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[3-methyl-6-[[3-[[7-methyl-3-(oxiran-2-ylmethoxy)naphthalen-2-yl]methyl]phenyl]methyl]naphthalen-2-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[3-methyl-6-[[3-[[7-methyl-3-(oxiran-2-ylmethoxy)naphthalen-2-yl]methyl]phenyl]methyl]naphthalen-2-yl]oxymethyl]oxirane is Cc1ccc2cc(OCC3CO3)c(Cc3cccc(Cc4ccc5cc(OCC6CO6)c(C)cc5c4)c3)cc2c1.
What is the InChIKey of 2-[[3-methyl-6-[[3-[[7-methyl-3-(oxiran-2-ylmethoxy)naphthalen-2-yl]methyl]phenyl]methyl]naphthalen-2-yl]oxymethyl]oxirane?
The InChIKey is KAYIFIUCQLISFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O4/c1-23-6-8-28-18-36(40-22-34-20-38-34)32(16-30(28)10-23)15-26-5-3-4-25(12-26)13-27-7-9-29-17-35(39-21-33-19-37-33)24(2)11-31(29)14-27/h3-12,14,16-18,33-34H,13,15,19-22H2,1-2H3.
What are the key properties of 2-[[3-methyl-6-[[3-[[7-methyl-3-(oxiran-2-ylmethoxy)naphthalen-2-yl]methyl]phenyl]methyl]naphthalen-2-yl]oxymethyl]oxirane?
2-[[3-methyl-6-[[3-[[7-methyl-3-(oxiran-2-ylmethoxy)naphthalen-2-yl]methyl]phenyl]methyl]naphthalen-2-yl]oxymethyl]oxirane has a molecular weight of 530.66 g/mol, XLogP of 7.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-6-[[3-[[7-methyl-3-(oxiran-2-ylmethoxy)naphthalen-2-yl]methyl]phenyl]methyl]naphthalen-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 20578598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).