About 4-[4-[7-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
4-[4-[7-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]butyl prop-2-enoate (PubChem CID 155241848) has the molecular formula C34H32O6S2
and a molecular weight of 600.76 g/mol. Its IUPAC name is 4-[4-[7-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]butyl prop-2-enoate.
Molecular Properties
| Compound Name | 4-[4-[7-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]butyl prop-2-enoate |
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| PubChem CID | 155241848 |
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| Molecular Formula | C34H32O6S2 |
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| Molecular Weight | 600.76 g/mol |
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| Exact Mass | 600.16 |
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| IUPAC Name | 4-[4-[7-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]butyl prop-2-enoate |
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| SMILES | C=CC(=O)OCCCCOc1ccc(C(=O)Sc2ccc3c(ccc4cc(OCCSC(=O)C(=C)C)ccc43)c2)cc1 |
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| InChI | InChI=1S/C34H32O6S2/c1-4-32(35)40-18-6-5-17-38-27-11-9-24(10-12-27)34(37)42-29-14-16-31-26(22-29)8-7-25-21-28(13-15-30(25)31)39-19-20-41-33(36)23(2)3/h4,7-16,21-22H,1-2,5-6,17-20H2,3H3 |
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| InChIKey | MFPQTBCPRIYSBJ-UHFFFAOYSA-N |
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| XLogP | 8.03 |
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| TPSA | 78.90 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.76 |
| LogP ≤ 5 | 8.03 |
| 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 4-[4-[7-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]butyl prop-2-enoate?
The IUPAC name of 4-[4-[7-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]butyl prop-2-enoate (CID 155241848) is 4-[4-[7-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[4-[7-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]butyl prop-2-enoate?
The canonical SMILES for 4-[4-[7-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc(C(=O)Sc2ccc3c(ccc4cc(OCCSC(=O)C(=C)C)ccc43)c2)cc1.
What is the InChIKey of 4-[4-[7-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]butyl prop-2-enoate?
The InChIKey is MFPQTBCPRIYSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O6S2/c1-4-32(35)40-18-6-5-17-38-27-11-9-24(10-12-27)34(37)42-29-14-16-31-26(22-29)8-7-25-21-28(13-15-30(25)31)39-19-20-41-33(36)23(2)3/h4,7-16,21-22H,1-2,5-6,17-20H2,3H3.
What are the key properties of 4-[4-[7-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]butyl prop-2-enoate?
4-[4-[7-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]butyl prop-2-enoate has a molecular weight of 600.76 g/mol, XLogP of 8.03, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[2-(2-methylprop-2-enoylsulfanyl)ethoxy]phenanthren-2-yl]sulfanylcarbonylphenoxy]butyl prop-2-enoate is sourced from PubChem (CID 155241848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).