About 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate
2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate (PubChem CID 159980182) has the molecular formula C45H52O11
and a molecular weight of 768.90 g/mol. Its IUPAC name is 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate.
Molecular Properties
| Compound Name | 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate |
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| PubChem CID | 159980182 |
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| Molecular Formula | C45H52O11 |
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| Molecular Weight | 768.90 g/mol |
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| Exact Mass | 768.35 |
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| IUPAC Name | 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate |
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| SMILES | CCOc1cc(C#Cc2cc(OC)c(OC(C)C)cc2O)ccc1OC.CCOc1cc(C#Cc2cc(OC)c(OC(C)C)cc2OC(=O)CC)ccc1OC |
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| InChI | InChI=1S/C24H28O6.C21H24O5/c1-7-24(25)30-20-15-23(29-16(3)4)21(27-6)14-18(20)11-9-17-10-12-19(26-5)22(13-17)28-8-2;1-6-25-20-11-15(8-10-18(20)23-4)7-9-16-12-19(24-5)21(13-17(16)22)26-14(2)3/h10,12-16H,7-8H2,1-6H3;8,10-14,22H,6H2,1-5H3 |
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| InChIKey | OFQUAROYMZDJJS-UHFFFAOYSA-N |
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| XLogP | 8.60 |
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| TPSA | 120.37 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 768.90 |
| LogP ≤ 5 | 8.60 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate?
The IUPAC name of 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate (CID 159980182) is 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate.
What is the SMILES notation for 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate?
The canonical SMILES for 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate is CCOc1cc(C#Cc2cc(OC)c(OC(C)C)cc2O)ccc1OC.CCOc1cc(C#Cc2cc(OC)c(OC(C)C)cc2OC(=O)CC)ccc1OC.
What is the InChIKey of 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate?
The InChIKey is OFQUAROYMZDJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6.C21H24O5/c1-7-24(25)30-20-15-23(29-16(3)4)21(27-6)14-18(20)11-9-17-10-12-19(26-5)22(13-17)28-8-2;1-6-25-20-11-15(8-10-18(20)23-4)7-9-16-12-19(24-5)21(13-17(16)22)26-14(2)3/h10,12-16H,7-8H2,1-6H3;8,10-14,22H,6H2,1-5H3.
What are the key properties of 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate?
2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate has a molecular weight of 768.90 g/mol, XLogP of 8.60, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenol;[2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxyphenyl] propanoate is sourced from PubChem (CID 159980182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).