About 1-[(E)-3-[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]anthracene-9,10-dione
1-[(E)-3-[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]anthracene-9,10-dione (PubChem CID 118719427) has the molecular formula C33H22O5
and a molecular weight of 498.53 g/mol. Its IUPAC name is 1-[(E)-3-[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]anthracene-9,10-dione.
Molecular Properties
| Compound Name | 1-[(E)-3-[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]anthracene-9,10-dione |
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| PubChem CID | 118719427 |
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| Molecular Formula | C33H22O5 |
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| Molecular Weight | 498.53 g/mol |
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| Exact Mass | 498.15 |
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| IUPAC Name | 1-[(E)-3-[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]anthracene-9,10-dione |
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| SMILES | COc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc4c3C(=O)c3ccccc3C4=O)cc2)c1 |
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| InChI | InChI=1S/C33H22O5/c1-38-24-7-4-6-23(20-24)29(34)18-16-21-12-14-22(15-13-21)17-19-30(35)27-10-5-11-28-31(27)33(37)26-9-3-2-8-25(26)32(28)36/h2-20H,1H3/b18-16+,19-17+ |
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| InChIKey | NHNGYSHBBXSJJF-YWNVXTCZSA-N |
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| XLogP | 6.26 |
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| TPSA | 77.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.53 |
| LogP ≤ 5 | 6.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(E)-3-[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]anthracene-9,10-dione?
The IUPAC name of 1-[(E)-3-[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]anthracene-9,10-dione (CID 118719427) is 1-[(E)-3-[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]anthracene-9,10-dione.
What is the SMILES notation for 1-[(E)-3-[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]anthracene-9,10-dione?
The canonical SMILES for 1-[(E)-3-[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]anthracene-9,10-dione is COc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc4c3C(=O)c3ccccc3C4=O)cc2)c1.
What is the InChIKey of 1-[(E)-3-[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]anthracene-9,10-dione?
The InChIKey is NHNGYSHBBXSJJF-YWNVXTCZSA-N. The full InChI is InChI=1S/C33H22O5/c1-38-24-7-4-6-23(20-24)29(34)18-16-21-12-14-22(15-13-21)17-19-30(35)27-10-5-11-28-31(27)33(37)26-9-3-2-8-25(26)32(28)36/h2-20H,1H3/b18-16+,19-17+.
What are the key properties of 1-[(E)-3-[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]anthracene-9,10-dione?
1-[(E)-3-[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]anthracene-9,10-dione has a molecular weight of 498.53 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]anthracene-9,10-dione is sourced from PubChem (CID 118719427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).