About 2-[[2-[(6-cyclopropylnaphthalen-2-yl)oxymethoxy]-5-[[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-yl)naphthalen-2-yl]oxymethoxy]phenyl]methyl]phenyl]methyl]oxirane
2-[[2-[(6-cyclopropylnaphthalen-2-yl)oxymethoxy]-5-[[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-yl)naphthalen-2-yl]oxymethoxy]phenyl]methyl]phenyl]methyl]oxirane (PubChem CID 174090668) has the molecular formula C46H42O7
and a molecular weight of 706.84 g/mol. Its IUPAC name is 2-[[2-[(6-cyclopropylnaphthalen-2-yl)oxymethoxy]-5-[[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-yl)naphthalen-2-yl]oxymethoxy]phenyl]methyl]phenyl]methyl]oxirane.
Molecular Properties
| Compound Name | 2-[[2-[(6-cyclopropylnaphthalen-2-yl)oxymethoxy]-5-[[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-yl)naphthalen-2-yl]oxymethoxy]phenyl]methyl]phenyl]methyl]oxirane |
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| PubChem CID | 174090668 |
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| Molecular Formula | C46H42O7 |
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| Molecular Weight | 706.84 g/mol |
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| Exact Mass | 706.29 |
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| IUPAC Name | 2-[[2-[(6-cyclopropylnaphthalen-2-yl)oxymethoxy]-5-[[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-yl)naphthalen-2-yl]oxymethoxy]phenyl]methyl]phenyl]methyl]oxirane |
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| SMILES | c1cc(OCOc2ccc3cc(C4CC4)ccc3c2)c(CC2CO2)cc1Cc1ccc(OCOc2ccc3cc(C4CO4)ccc3c2)c(CC2CO2)c1 |
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| InChI | InChI=1S/C46H42O7/c1-13-44(52-27-50-40-11-9-33-18-32(31-3-4-31)5-6-35(33)20-40)38(22-42-24-47-42)16-29(1)15-30-2-14-45(39(17-30)23-43-25-48-43)53-28-51-41-12-10-34-19-37(46-26-49-46)8-7-36(34)21-41/h1-2,5-14,16-21,31,42-43,46H,3-4,15,22-28H2 |
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| InChIKey | PLWWCNYGWOACMF-UHFFFAOYSA-N |
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| XLogP | 9.25 |
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| TPSA | 74.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 706.84 |
| LogP ≤ 5 | 9.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Analyze 2-[[2-[(6-cyclopropylnaphthalen-2-yl)oxymethoxy]-5-[[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-yl)naphthalen-2-yl]oxymethoxy]phenyl]methyl]phenyl]methyl]oxirane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[(6-cyclopropylnaphthalen-2-yl)oxymethoxy]-5-[[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-yl)naphthalen-2-yl]oxymethoxy]phenyl]methyl]phenyl]methyl]oxirane?
The IUPAC name of 2-[[2-[(6-cyclopropylnaphthalen-2-yl)oxymethoxy]-5-[[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-yl)naphthalen-2-yl]oxymethoxy]phenyl]methyl]phenyl]methyl]oxirane (CID 174090668) is 2-[[2-[(6-cyclopropylnaphthalen-2-yl)oxymethoxy]-5-[[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-yl)naphthalen-2-yl]oxymethoxy]phenyl]methyl]phenyl]methyl]oxirane.
What is the SMILES notation for 2-[[2-[(6-cyclopropylnaphthalen-2-yl)oxymethoxy]-5-[[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-yl)naphthalen-2-yl]oxymethoxy]phenyl]methyl]phenyl]methyl]oxirane?
The canonical SMILES for 2-[[2-[(6-cyclopropylnaphthalen-2-yl)oxymethoxy]-5-[[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-yl)naphthalen-2-yl]oxymethoxy]phenyl]methyl]phenyl]methyl]oxirane is c1cc(OCOc2ccc3cc(C4CC4)ccc3c2)c(CC2CO2)cc1Cc1ccc(OCOc2ccc3cc(C4CO4)ccc3c2)c(CC2CO2)c1.
What is the InChIKey of 2-[[2-[(6-cyclopropylnaphthalen-2-yl)oxymethoxy]-5-[[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-yl)naphthalen-2-yl]oxymethoxy]phenyl]methyl]phenyl]methyl]oxirane?
The InChIKey is PLWWCNYGWOACMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42O7/c1-13-44(52-27-50-40-11-9-33-18-32(31-3-4-31)5-6-35(33)20-40)38(22-42-24-47-42)16-29(1)15-30-2-14-45(39(17-30)23-43-25-48-43)53-28-51-41-12-10-34-19-37(46-26-49-46)8-7-36(34)21-41/h1-2,5-14,16-21,31,42-43,46H,3-4,15,22-28H2.
What are the key properties of 2-[[2-[(6-cyclopropylnaphthalen-2-yl)oxymethoxy]-5-[[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-yl)naphthalen-2-yl]oxymethoxy]phenyl]methyl]phenyl]methyl]oxirane?
2-[[2-[(6-cyclopropylnaphthalen-2-yl)oxymethoxy]-5-[[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-yl)naphthalen-2-yl]oxymethoxy]phenyl]methyl]phenyl]methyl]oxirane has a molecular weight of 706.84 g/mol, XLogP of 9.25, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(6-cyclopropylnaphthalen-2-yl)oxymethoxy]-5-[[3-(oxiran-2-ylmethyl)-4-[[6-(oxiran-2-yl)naphthalen-2-yl]oxymethoxy]phenyl]methyl]phenyl]methyl]oxirane is sourced from PubChem (CID 174090668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).