About 2-[4-[3-(2-hydroxyethyl)-2-(methoxymethoxy)-6-phenylnaphthalen-1-yl]-3-(methoxymethoxy)-7-phenylnaphthalen-2-yl]ethanol
2-[4-[3-(2-hydroxyethyl)-2-(methoxymethoxy)-6-phenylnaphthalen-1-yl]-3-(methoxymethoxy)-7-phenylnaphthalen-2-yl]ethanol (PubChem CID 10722477) has the molecular formula C40H38O6
and a molecular weight of 614.74 g/mol. Its IUPAC name is 2-[4-[3-(2-hydroxyethyl)-2-(methoxymethoxy)-6-phenylnaphthalen-1-yl]-3-(methoxymethoxy)-7-phenylnaphthalen-2-yl]ethanol.
Molecular Properties
| Compound Name | 2-[4-[3-(2-hydroxyethyl)-2-(methoxymethoxy)-6-phenylnaphthalen-1-yl]-3-(methoxymethoxy)-7-phenylnaphthalen-2-yl]ethanol |
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| PubChem CID | 10722477 |
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| Molecular Formula | C40H38O6 |
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| Molecular Weight | 614.74 g/mol |
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| Exact Mass | 614.27 |
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| IUPAC Name | 2-[4-[3-(2-hydroxyethyl)-2-(methoxymethoxy)-6-phenylnaphthalen-1-yl]-3-(methoxymethoxy)-7-phenylnaphthalen-2-yl]ethanol |
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| SMILES | COCOc1c(CCO)cc2cc(-c3ccccc3)ccc2c1-c1c(OCOC)c(CCO)cc2cc(-c3ccccc3)ccc12 |
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| InChI | InChI=1S/C40H38O6/c1-43-25-45-39-31(17-19-41)23-33-21-29(27-9-5-3-6-10-27)13-15-35(33)37(39)38-36-16-14-30(28-11-7-4-8-12-28)22-34(36)24-32(18-20-42)40(38)46-26-44-2/h3-16,21-24,41-42H,17-20,25-26H2,1-2H3 |
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| InChIKey | DMCNLWWJQWVYHQ-UHFFFAOYSA-N |
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| XLogP | 8.03 |
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| TPSA | 77.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 614.74 |
| LogP ≤ 5 | 8.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[3-(2-hydroxyethyl)-2-(methoxymethoxy)-6-phenylnaphthalen-1-yl]-3-(methoxymethoxy)-7-phenylnaphthalen-2-yl]ethanol?
The IUPAC name of 2-[4-[3-(2-hydroxyethyl)-2-(methoxymethoxy)-6-phenylnaphthalen-1-yl]-3-(methoxymethoxy)-7-phenylnaphthalen-2-yl]ethanol (CID 10722477) is 2-[4-[3-(2-hydroxyethyl)-2-(methoxymethoxy)-6-phenylnaphthalen-1-yl]-3-(methoxymethoxy)-7-phenylnaphthalen-2-yl]ethanol.
What is the SMILES notation for 2-[4-[3-(2-hydroxyethyl)-2-(methoxymethoxy)-6-phenylnaphthalen-1-yl]-3-(methoxymethoxy)-7-phenylnaphthalen-2-yl]ethanol?
The canonical SMILES for 2-[4-[3-(2-hydroxyethyl)-2-(methoxymethoxy)-6-phenylnaphthalen-1-yl]-3-(methoxymethoxy)-7-phenylnaphthalen-2-yl]ethanol is COCOc1c(CCO)cc2cc(-c3ccccc3)ccc2c1-c1c(OCOC)c(CCO)cc2cc(-c3ccccc3)ccc12.
What is the InChIKey of 2-[4-[3-(2-hydroxyethyl)-2-(methoxymethoxy)-6-phenylnaphthalen-1-yl]-3-(methoxymethoxy)-7-phenylnaphthalen-2-yl]ethanol?
The InChIKey is DMCNLWWJQWVYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38O6/c1-43-25-45-39-31(17-19-41)23-33-21-29(27-9-5-3-6-10-27)13-15-35(33)37(39)38-36-16-14-30(28-11-7-4-8-12-28)22-34(36)24-32(18-20-42)40(38)46-26-44-2/h3-16,21-24,41-42H,17-20,25-26H2,1-2H3.
What are the key properties of 2-[4-[3-(2-hydroxyethyl)-2-(methoxymethoxy)-6-phenylnaphthalen-1-yl]-3-(methoxymethoxy)-7-phenylnaphthalen-2-yl]ethanol?
2-[4-[3-(2-hydroxyethyl)-2-(methoxymethoxy)-6-phenylnaphthalen-1-yl]-3-(methoxymethoxy)-7-phenylnaphthalen-2-yl]ethanol has a molecular weight of 614.74 g/mol, XLogP of 8.03, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-hydroxyethyl)-2-(methoxymethoxy)-6-phenylnaphthalen-1-yl]-3-(methoxymethoxy)-7-phenylnaphthalen-2-yl]ethanol is sourced from PubChem (CID 10722477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).