About (E)-1-(4-methoxyphenyl)-3-[4-[10-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]phenyl]prop-2-en-1-one
(E)-1-(4-methoxyphenyl)-3-[4-[10-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]phenyl]prop-2-en-1-one (PubChem CID 5467688) has the molecular formula C42H46O6
and a molecular weight of 646.82 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-3-[4-[10-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]phenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-(4-methoxyphenyl)-3-[4-[10-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]phenyl]prop-2-en-1-one |
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| PubChem CID | 5467688 |
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| Molecular Formula | C42H46O6 |
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| Molecular Weight | 646.82 g/mol |
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| Exact Mass | 646.33 |
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| IUPAC Name | (E)-1-(4-methoxyphenyl)-3-[4-[10-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]phenyl]prop-2-en-1-one |
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| SMILES | COc1ccc(C(=O)/C=C/c2ccc(OCCCCCCCCCCOc3ccc(/C=C/C(=O)c4ccc(OC)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C42H46O6/c1-45-37-25-17-35(18-26-37)41(43)29-15-33-11-21-39(22-12-33)47-31-9-7-5-3-4-6-8-10-32-48-40-23-13-34(14-24-40)16-30-42(44)36-19-27-38(46-2)28-20-36/h11-30H,3-10,31-32H2,1-2H3/b29-15+,30-16+ |
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| InChIKey | PBMJSICNGYORIH-CMNXJCJSSA-N |
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| XLogP | 10.07 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 646.82 |
| LogP ≤ 5 | 10.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[10-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-3-[4-[10-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]phenyl]prop-2-en-1-one (CID 5467688) is (E)-1-(4-methoxyphenyl)-3-[4-[10-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-3-[4-[10-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-3-[4-[10-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]phenyl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(OCCCCCCCCCCOc3ccc(/C=C/C(=O)c4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-3-[4-[10-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]phenyl]prop-2-en-1-one?
The InChIKey is PBMJSICNGYORIH-CMNXJCJSSA-N. The full InChI is InChI=1S/C42H46O6/c1-45-37-25-17-35(18-26-37)41(43)29-15-33-11-21-39(22-12-33)47-31-9-7-5-3-4-6-8-10-32-48-40-23-13-34(14-24-40)16-30-42(44)36-19-27-38(46-2)28-20-36/h11-30H,3-10,31-32H2,1-2H3/b29-15+,30-16+.
What are the key properties of (E)-1-(4-methoxyphenyl)-3-[4-[10-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]phenyl]prop-2-en-1-one?
(E)-1-(4-methoxyphenyl)-3-[4-[10-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]phenyl]prop-2-en-1-one has a molecular weight of 646.82 g/mol, XLogP of 10.07, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-3-[4-[10-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]decoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 5467688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).