About [4-[(E)-3-[4-[4-(2-fluoroprop-2-enoylsulfanyl)-2-methylphenyl]phenyl]prop-2-enoyl]sulfanylphenyl] 2-methylprop-2-enoate
[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoylsulfanyl)-2-methylphenyl]phenyl]prop-2-enoyl]sulfanylphenyl] 2-methylprop-2-enoate (PubChem CID 155241502) has the molecular formula C29H23FO4S2
and a molecular weight of 518.63 g/mol. Its IUPAC name is [4-[(E)-3-[4-[4-(2-fluoroprop-2-enoylsulfanyl)-2-methylphenyl]phenyl]prop-2-enoyl]sulfanylphenyl] 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | [4-[(E)-3-[4-[4-(2-fluoroprop-2-enoylsulfanyl)-2-methylphenyl]phenyl]prop-2-enoyl]sulfanylphenyl] 2-methylprop-2-enoate |
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| PubChem CID | 155241502 |
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| Molecular Formula | C29H23FO4S2 |
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| Molecular Weight | 518.63 g/mol |
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| Exact Mass | 518.10 |
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| IUPAC Name | [4-[(E)-3-[4-[4-(2-fluoroprop-2-enoylsulfanyl)-2-methylphenyl]phenyl]prop-2-enoyl]sulfanylphenyl] 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)Oc1ccc(SC(=O)/C=C/c2ccc(-c3ccc(SC(=O)C(=C)F)cc3C)cc2)cc1 |
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| InChI | InChI=1S/C29H23FO4S2/c1-18(2)28(32)34-23-10-12-24(13-11-23)35-27(31)16-7-21-5-8-22(9-6-21)26-15-14-25(17-19(26)3)36-29(33)20(4)30/h5-17H,1,4H2,2-3H3/b16-7+ |
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| InChIKey | TUSBMQIPCBMSGR-FRKPEAEDSA-N |
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| XLogP | 7.58 |
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| TPSA | 60.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.63 |
| LogP ≤ 5 | 7.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'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 [4-[(E)-3-[4-[4-(2-fluoroprop-2-enoylsulfanyl)-2-methylphenyl]phenyl]prop-2-enoyl]sulfanylphenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[(E)-3-[4-[4-(2-fluoroprop-2-enoylsulfanyl)-2-methylphenyl]phenyl]prop-2-enoyl]sulfanylphenyl] 2-methylprop-2-enoate (CID 155241502) is [4-[(E)-3-[4-[4-(2-fluoroprop-2-enoylsulfanyl)-2-methylphenyl]phenyl]prop-2-enoyl]sulfanylphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[(E)-3-[4-[4-(2-fluoroprop-2-enoylsulfanyl)-2-methylphenyl]phenyl]prop-2-enoyl]sulfanylphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[(E)-3-[4-[4-(2-fluoroprop-2-enoylsulfanyl)-2-methylphenyl]phenyl]prop-2-enoyl]sulfanylphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(SC(=O)/C=C/c2ccc(-c3ccc(SC(=O)C(=C)F)cc3C)cc2)cc1.
What is the InChIKey of [4-[(E)-3-[4-[4-(2-fluoroprop-2-enoylsulfanyl)-2-methylphenyl]phenyl]prop-2-enoyl]sulfanylphenyl] 2-methylprop-2-enoate?
The InChIKey is TUSBMQIPCBMSGR-FRKPEAEDSA-N. The full InChI is InChI=1S/C29H23FO4S2/c1-18(2)28(32)34-23-10-12-24(13-11-23)35-27(31)16-7-21-5-8-22(9-6-21)26-15-14-25(17-19(26)3)36-29(33)20(4)30/h5-17H,1,4H2,2-3H3/b16-7+.
What are the key properties of [4-[(E)-3-[4-[4-(2-fluoroprop-2-enoylsulfanyl)-2-methylphenyl]phenyl]prop-2-enoyl]sulfanylphenyl] 2-methylprop-2-enoate?
[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoylsulfanyl)-2-methylphenyl]phenyl]prop-2-enoyl]sulfanylphenyl] 2-methylprop-2-enoate has a molecular weight of 518.63 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[4-[4-(2-fluoroprop-2-enoylsulfanyl)-2-methylphenyl]phenyl]prop-2-enoyl]sulfanylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155241502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).