About (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfinylmethyl]-2-pyridinyl]prop-2-enoic acid
(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfinylmethyl]-2-pyridinyl]prop-2-enoic acid (PubChem CID 23257891) has the molecular formula C31H37NO6S
and a molecular weight of 551.71 g/mol. Its IUPAC name is (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfinylmethyl]-2-pyridinyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfinylmethyl]-2-pyridinyl]prop-2-enoic acid |
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| PubChem CID | 23257891 |
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| Molecular Formula | C31H37NO6S |
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| Molecular Weight | 551.71 g/mol |
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| Exact Mass | 551.23 |
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| IUPAC Name | (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfinylmethyl]-2-pyridinyl]prop-2-enoic acid |
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| SMILES | COc1ccc(CCCCCCCCOc2ccc(CS(=O)c3cccc(OC)c3)nc2/C=C/C(=O)O)cc1 |
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| InChI | InChI=1S/C31H37NO6S/c1-36-26-16-13-24(14-17-26)10-7-5-3-4-6-8-21-38-30-19-15-25(32-29(30)18-20-31(33)34)23-39(35)28-12-9-11-27(22-28)37-2/h9,11-20,22H,3-8,10,21,23H2,1-2H3,(H,33,34)/b20-18+ |
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| InChIKey | DGJQLSJCNGPQKI-CZIZESTLSA-N |
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| XLogP | 6.47 |
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| TPSA | 94.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.71 |
| LogP ≤ 5 | 6.47 |
| H-Bond Donors ≤ 5 | 1 |
| 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)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfinylmethyl]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfinylmethyl]-2-pyridinyl]prop-2-enoic acid (CID 23257891) is (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfinylmethyl]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfinylmethyl]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfinylmethyl]-2-pyridinyl]prop-2-enoic acid is COc1ccc(CCCCCCCCOc2ccc(CS(=O)c3cccc(OC)c3)nc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfinylmethyl]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is DGJQLSJCNGPQKI-CZIZESTLSA-N. The full InChI is InChI=1S/C31H37NO6S/c1-36-26-16-13-24(14-17-26)10-7-5-3-4-6-8-21-38-30-19-15-25(32-29(30)18-20-31(33)34)23-39(35)28-12-9-11-27(22-28)37-2/h9,11-20,22H,3-8,10,21,23H2,1-2H3,(H,33,34)/b20-18+.
What are the key properties of (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfinylmethyl]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfinylmethyl]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 551.71 g/mol, XLogP of 6.47, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfinylmethyl]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 23257891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).