About 1-O-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]sulfanylcarbonylphenyl]phenyl] 4-O-methyl 2-methylidenebutanedioate
1-O-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]sulfanylcarbonylphenyl]phenyl] 4-O-methyl 2-methylidenebutanedioate (PubChem CID 155241470) has the molecular formula C30H25FO8S
and a molecular weight of 564.59 g/mol. Its IUPAC name is 1-O-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]sulfanylcarbonylphenyl]phenyl] 4-O-methyl 2-methylidenebutanedioate.
Molecular Properties
| Compound Name | 1-O-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]sulfanylcarbonylphenyl]phenyl] 4-O-methyl 2-methylidenebutanedioate |
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| PubChem CID | 155241470 |
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| Molecular Formula | C30H25FO8S |
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| Molecular Weight | 564.59 g/mol |
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| Exact Mass | 564.13 |
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| IUPAC Name | 1-O-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]sulfanylcarbonylphenyl]phenyl] 4-O-methyl 2-methylidenebutanedioate |
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| SMILES | C=C(F)C(=O)OCCOc1ccc(SC(=O)c2ccc(-c3ccc(OC(=O)C(=C)CC(=O)OC)cc3)cc2)cc1 |
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| InChI | InChI=1S/C30H25FO8S/c1-19(18-27(32)36-3)28(33)39-25-10-8-22(9-11-25)21-4-6-23(7-5-21)30(35)40-26-14-12-24(13-15-26)37-16-17-38-29(34)20(2)31/h4-15H,1-2,16-18H2,3H3 |
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| InChIKey | DQBCHOLYTHRKGV-UHFFFAOYSA-N |
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| XLogP | 5.72 |
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| TPSA | 105.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.59 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-O-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]sulfanylcarbonylphenyl]phenyl] 4-O-methyl 2-methylidenebutanedioate?
The IUPAC name of 1-O-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]sulfanylcarbonylphenyl]phenyl] 4-O-methyl 2-methylidenebutanedioate (CID 155241470) is 1-O-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]sulfanylcarbonylphenyl]phenyl] 4-O-methyl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]sulfanylcarbonylphenyl]phenyl] 4-O-methyl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]sulfanylcarbonylphenyl]phenyl] 4-O-methyl 2-methylidenebutanedioate is C=C(F)C(=O)OCCOc1ccc(SC(=O)c2ccc(-c3ccc(OC(=O)C(=C)CC(=O)OC)cc3)cc2)cc1.
What is the InChIKey of 1-O-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]sulfanylcarbonylphenyl]phenyl] 4-O-methyl 2-methylidenebutanedioate?
The InChIKey is DQBCHOLYTHRKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FO8S/c1-19(18-27(32)36-3)28(33)39-25-10-8-22(9-11-25)21-4-6-23(7-5-21)30(35)40-26-14-12-24(13-15-26)37-16-17-38-29(34)20(2)31/h4-15H,1-2,16-18H2,3H3.
What are the key properties of 1-O-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]sulfanylcarbonylphenyl]phenyl] 4-O-methyl 2-methylidenebutanedioate?
1-O-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]sulfanylcarbonylphenyl]phenyl] 4-O-methyl 2-methylidenebutanedioate has a molecular weight of 564.59 g/mol, XLogP of 5.72, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]sulfanylcarbonylphenyl]phenyl] 4-O-methyl 2-methylidenebutanedioate is sourced from PubChem (CID 155241470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).