About (E)-2-cyano-3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]prop-2-enoic acid
(E)-2-cyano-3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]prop-2-enoic acid (PubChem CID 102288922) has the molecular formula C42H44N2O4S
and a molecular weight of 672.89 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-2-cyano-3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]prop-2-enoic acid |
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| PubChem CID | 102288922 |
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| Molecular Formula | C42H44N2O4S |
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| Molecular Weight | 672.89 g/mol |
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| Exact Mass | 672.30 |
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| IUPAC Name | (E)-2-cyano-3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]prop-2-enoic acid |
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| SMILES | CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(/C=C(\C#N)C(=O)O)c4ccccc34)cc2)cc1 |
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| InChI | InChI=1S/C42H44N2O4S/c1-3-5-7-11-27-47-36-23-19-34(20-24-36)44(35-21-25-37(26-22-35)48-28-12-8-6-4-2)33-17-15-31(16-18-33)41-39-14-10-9-13-38(39)40(49-41)29-32(30-43)42(45)46/h9-10,13-26,29H,3-8,11-12,27-28H2,1-2H3,(H,45,46)/b32-29+ |
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| InChIKey | YVKJFIISLINQRL-UUDCSCGESA-N |
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| XLogP | 11.95 |
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| TPSA | 82.79 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 672.89 |
| LogP ≤ 5 | 11.95 |
| 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': 'conjugated_nitrile_group', '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)-2-cyano-3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]prop-2-enoic acid (CID 102288922) is (E)-2-cyano-3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]prop-2-enoic acid is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(/C=C(\C#N)C(=O)O)c4ccccc34)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]prop-2-enoic acid?
The InChIKey is YVKJFIISLINQRL-UUDCSCGESA-N. The full InChI is InChI=1S/C42H44N2O4S/c1-3-5-7-11-27-47-36-23-19-34(20-24-36)44(35-21-25-37(26-22-35)48-28-12-8-6-4-2)33-17-15-31(16-18-33)41-39-14-10-9-13-38(39)40(49-41)29-32(30-43)42(45)46/h9-10,13-26,29H,3-8,11-12,27-28H2,1-2H3,(H,45,46)/b32-29+.
What are the key properties of (E)-2-cyano-3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]prop-2-enoic acid?
(E)-2-cyano-3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]prop-2-enoic acid has a molecular weight of 672.89 g/mol, XLogP of 11.95, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2-benzothiophen-1-yl]prop-2-enoic acid is sourced from PubChem (CID 102288922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).