About 1-prop-1-en-2-yl-4-[2-[4-[2-[4-[2-[(4-prop-1-en-2-ylphenyl)methoxy]ethoxy]phenyl]propan-2-yl]phenyl]ethoxy]benzene
1-prop-1-en-2-yl-4-[2-[4-[2-[4-[2-[(4-prop-1-en-2-ylphenyl)methoxy]ethoxy]phenyl]propan-2-yl]phenyl]ethoxy]benzene (PubChem CID 18721166) has the molecular formula C38H42O3
and a molecular weight of 546.75 g/mol. Its IUPAC name is 1-prop-1-en-2-yl-4-[2-[4-[2-[4-[2-[(4-prop-1-en-2-ylphenyl)methoxy]ethoxy]phenyl]propan-2-yl]phenyl]ethoxy]benzene.
Molecular Properties
| Compound Name | 1-prop-1-en-2-yl-4-[2-[4-[2-[4-[2-[(4-prop-1-en-2-ylphenyl)methoxy]ethoxy]phenyl]propan-2-yl]phenyl]ethoxy]benzene |
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| PubChem CID | 18721166 |
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| Molecular Formula | C38H42O3 |
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| Molecular Weight | 546.75 g/mol |
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| Exact Mass | 546.31 |
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| IUPAC Name | 1-prop-1-en-2-yl-4-[2-[4-[2-[4-[2-[(4-prop-1-en-2-ylphenyl)methoxy]ethoxy]phenyl]propan-2-yl]phenyl]ethoxy]benzene |
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| SMILES | C=C(C)c1ccc(COCCOc2ccc(C(C)(C)c3ccc(CCOc4ccc(C(=C)C)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C38H42O3/c1-28(2)32-11-7-31(8-12-32)27-39-25-26-41-37-21-17-35(18-22-37)38(5,6)34-15-9-30(10-16-34)23-24-40-36-19-13-33(14-20-36)29(3)4/h7-22H,1,3,23-27H2,2,4-6H3 |
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| InChIKey | AADFZHBKERZJIZ-UHFFFAOYSA-N |
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| XLogP | 9.30 |
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| TPSA | 27.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.75 |
| LogP ≤ 5 | 9.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-prop-1-en-2-yl-4-[2-[4-[2-[4-[2-[(4-prop-1-en-2-ylphenyl)methoxy]ethoxy]phenyl]propan-2-yl]phenyl]ethoxy]benzene?
The IUPAC name of 1-prop-1-en-2-yl-4-[2-[4-[2-[4-[2-[(4-prop-1-en-2-ylphenyl)methoxy]ethoxy]phenyl]propan-2-yl]phenyl]ethoxy]benzene (CID 18721166) is 1-prop-1-en-2-yl-4-[2-[4-[2-[4-[2-[(4-prop-1-en-2-ylphenyl)methoxy]ethoxy]phenyl]propan-2-yl]phenyl]ethoxy]benzene.
What is the SMILES notation for 1-prop-1-en-2-yl-4-[2-[4-[2-[4-[2-[(4-prop-1-en-2-ylphenyl)methoxy]ethoxy]phenyl]propan-2-yl]phenyl]ethoxy]benzene?
The canonical SMILES for 1-prop-1-en-2-yl-4-[2-[4-[2-[4-[2-[(4-prop-1-en-2-ylphenyl)methoxy]ethoxy]phenyl]propan-2-yl]phenyl]ethoxy]benzene is C=C(C)c1ccc(COCCOc2ccc(C(C)(C)c3ccc(CCOc4ccc(C(=C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-prop-1-en-2-yl-4-[2-[4-[2-[4-[2-[(4-prop-1-en-2-ylphenyl)methoxy]ethoxy]phenyl]propan-2-yl]phenyl]ethoxy]benzene?
The InChIKey is AADFZHBKERZJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O3/c1-28(2)32-11-7-31(8-12-32)27-39-25-26-41-37-21-17-35(18-22-37)38(5,6)34-15-9-30(10-16-34)23-24-40-36-19-13-33(14-20-36)29(3)4/h7-22H,1,3,23-27H2,2,4-6H3.
What are the key properties of 1-prop-1-en-2-yl-4-[2-[4-[2-[4-[2-[(4-prop-1-en-2-ylphenyl)methoxy]ethoxy]phenyl]propan-2-yl]phenyl]ethoxy]benzene?
1-prop-1-en-2-yl-4-[2-[4-[2-[4-[2-[(4-prop-1-en-2-ylphenyl)methoxy]ethoxy]phenyl]propan-2-yl]phenyl]ethoxy]benzene has a molecular weight of 546.75 g/mol, XLogP of 9.30, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-1-en-2-yl-4-[2-[4-[2-[4-[2-[(4-prop-1-en-2-ylphenyl)methoxy]ethoxy]phenyl]propan-2-yl]phenyl]ethoxy]benzene is sourced from PubChem (CID 18721166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).