About (E)-1-(4-methoxyphenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]prop-2-en-1-one
(E)-1-(4-methoxyphenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]prop-2-en-1-one (PubChem CID 5467689) has the molecular formula C46H54O6S2
and a molecular weight of 767.07 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-(4-methoxyphenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]prop-2-en-1-one |
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| PubChem CID | 5467689 |
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| Molecular Formula | C46H54O6S2 |
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| Molecular Weight | 767.07 g/mol |
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| Exact Mass | 766.34 |
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| IUPAC Name | (E)-1-(4-methoxyphenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]prop-2-en-1-one |
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| SMILES | COc1ccc(C(=O)/C=C/c2ccc(OCCSCCCCCCCCCCSCCOc3ccc(/C=C/C(=O)c4ccc(OC)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C46H54O6S2/c1-49-41-25-17-39(18-26-41)45(47)29-15-37-11-21-43(22-12-37)51-31-35-53-33-9-7-5-3-4-6-8-10-34-54-36-32-52-44-23-13-38(14-24-44)16-30-46(48)40-19-27-42(50-2)28-20-40/h11-30H,3-10,31-36H2,1-2H3/b29-15+,30-16+ |
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| InChIKey | OUMTYXXUWYLGOM-CMNXJCJSSA-N |
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| XLogP | 11.54 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 767.07 |
| LogP ≤ 5 | 11.54 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-(4-methoxyphenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]prop-2-en-1-one (CID 5467689) is (E)-1-(4-methoxyphenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(OCCSCCCCCCCCCCSCCOc3ccc(/C=C/C(=O)c4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]prop-2-en-1-one?
The InChIKey is OUMTYXXUWYLGOM-CMNXJCJSSA-N. The full InChI is InChI=1S/C46H54O6S2/c1-49-41-25-17-39(18-26-41)45(47)29-15-37-11-21-43(22-12-37)51-31-35-53-33-9-7-5-3-4-6-8-10-34-54-36-32-52-44-23-13-38(14-24-44)16-30-46(48)40-19-27-42(50-2)28-20-40/h11-30H,3-10,31-36H2,1-2H3/b29-15+,30-16+.
What are the key properties of (E)-1-(4-methoxyphenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]prop-2-en-1-one?
(E)-1-(4-methoxyphenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]prop-2-en-1-one has a molecular weight of 767.07 g/mol, XLogP of 11.54, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-3-[4-[2-[10-[2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]ethylsulfanyl]decylsulfanyl]ethoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 5467689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).