About (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
(E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 101477264) has the molecular formula C38H42N2O4S
and a molecular weight of 622.83 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid |
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| PubChem CID | 101477264 |
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| Molecular Formula | C38H42N2O4S |
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| Molecular Weight | 622.83 g/mol |
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| Exact Mass | 622.29 |
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| IUPAC Name | (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid |
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| SMILES | CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)cc2)cc1 |
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| InChI | InChI=1S/C38H42N2O4S/c1-3-5-7-9-25-43-34-19-15-32(16-20-34)40(33-17-21-35(22-18-33)44-26-10-8-6-4-2)31-13-11-29(12-14-31)37-24-23-36(45-37)27-30(28-39)38(41)42/h11-24,27H,3-10,25-26H2,1-2H3,(H,41,42)/b30-27+ |
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| InChIKey | UNYCGLQNDUUZFN-KDJFERLWSA-N |
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| XLogP | 10.79 |
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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 | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 622.83 |
| LogP ≤ 5 | 10.79 |
| 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-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid (CID 101477264) is (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)s3)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is UNYCGLQNDUUZFN-KDJFERLWSA-N. The full InChI is InChI=1S/C38H42N2O4S/c1-3-5-7-9-25-43-34-19-15-32(16-20-34)40(33-17-21-35(22-18-33)44-26-10-8-6-4-2)31-13-11-29(12-14-31)37-24-23-36(45-37)27-30(28-39)38(41)42/h11-24,27H,3-10,25-26H2,1-2H3,(H,41,42)/b30-27+.
What are the key properties of (E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 622.83 g/mol, XLogP of 10.79, 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-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 101477264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).