About 2-[4-[7-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenanthrene-2-carbonyl]sulfanylphenoxy]ethyl 2-methylprop-2-enoate
2-[4-[7-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenanthrene-2-carbonyl]sulfanylphenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 155241608) has the molecular formula C34H31FO7S
and a molecular weight of 602.68 g/mol. Its IUPAC name is 2-[4-[7-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenanthrene-2-carbonyl]sulfanylphenoxy]ethyl 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | 2-[4-[7-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenanthrene-2-carbonyl]sulfanylphenoxy]ethyl 2-methylprop-2-enoate |
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| PubChem CID | 155241608 |
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| Molecular Formula | C34H31FO7S |
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| Molecular Weight | 602.68 g/mol |
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| Exact Mass | 602.18 |
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| IUPAC Name | 2-[4-[7-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenanthrene-2-carbonyl]sulfanylphenoxy]ethyl 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)OCCOc1ccc(SC(=O)c2ccc3c(ccc4cc(OCCCCOC(=O)C(=C)F)ccc43)c2)cc1 |
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| InChI | InChI=1S/C34H31FO7S/c1-22(2)32(36)42-19-18-40-27-9-12-29(13-10-27)43-34(38)26-8-14-30-24(20-26)6-7-25-21-28(11-15-31(25)30)39-16-4-5-17-41-33(37)23(3)35/h6-15,20-21H,1,3-5,16-19H2,2H3 |
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| InChIKey | MDAAMYNNWDNEMG-UHFFFAOYSA-N |
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| XLogP | 7.61 |
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| TPSA | 88.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.68 |
| LogP ≤ 5 | 7.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[7-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenanthrene-2-carbonyl]sulfanylphenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[7-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenanthrene-2-carbonyl]sulfanylphenoxy]ethyl 2-methylprop-2-enoate (CID 155241608) is 2-[4-[7-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenanthrene-2-carbonyl]sulfanylphenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[7-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenanthrene-2-carbonyl]sulfanylphenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[7-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenanthrene-2-carbonyl]sulfanylphenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(SC(=O)c2ccc3c(ccc4cc(OCCCCOC(=O)C(=C)F)ccc43)c2)cc1.
What is the InChIKey of 2-[4-[7-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenanthrene-2-carbonyl]sulfanylphenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is MDAAMYNNWDNEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FO7S/c1-22(2)32(36)42-19-18-40-27-9-12-29(13-10-27)43-34(38)26-8-14-30-24(20-26)6-7-25-21-28(11-15-31(25)30)39-16-4-5-17-41-33(37)23(3)35/h6-15,20-21H,1,3-5,16-19H2,2H3.
What are the key properties of 2-[4-[7-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenanthrene-2-carbonyl]sulfanylphenoxy]ethyl 2-methylprop-2-enoate?
2-[4-[7-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenanthrene-2-carbonyl]sulfanylphenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 602.68 g/mol, XLogP of 7.61, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenanthrene-2-carbonyl]sulfanylphenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155241608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).