About (E)-3-[2-[(E)-3-[4-[2-(2,4-dinitroanilino)ethoxy]-3-methoxyphenyl]prop-1-enyl]phenyl]prop-2-enoic acid
(E)-3-[2-[(E)-3-[4-[2-(2,4-dinitroanilino)ethoxy]-3-methoxyphenyl]prop-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 71458756) has the molecular formula C27H25N3O8
and a molecular weight of 519.51 g/mol. Its IUPAC name is (E)-3-[2-[(E)-3-[4-[2-(2,4-dinitroanilino)ethoxy]-3-methoxyphenyl]prop-1-enyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[2-[(E)-3-[4-[2-(2,4-dinitroanilino)ethoxy]-3-methoxyphenyl]prop-1-enyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 71458756 |
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| Molecular Formula | C27H25N3O8 |
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| Molecular Weight | 519.51 g/mol |
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| Exact Mass | 519.16 |
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| IUPAC Name | (E)-3-[2-[(E)-3-[4-[2-(2,4-dinitroanilino)ethoxy]-3-methoxyphenyl]prop-1-enyl]phenyl]prop-2-enoic acid |
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| SMILES | COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] |
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| InChI | InChI=1S/C27H25N3O8/c1-37-26-17-19(5-4-8-20-6-2-3-7-21(20)10-14-27(31)32)9-13-25(26)38-16-15-28-23-12-11-22(29(33)34)18-24(23)30(35)36/h2-4,6-14,17-18,28H,5,15-16H2,1H3,(H,31,32)/b8-4+,14-10+ |
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| InChIKey | UUOCHUHUTLBSEF-QXAPVUDZSA-N |
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| XLogP | 5.36 |
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| TPSA | 154.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.51 |
| LogP ≤ 5 | 5.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[2-[(E)-3-[4-[2-(2,4-dinitroanilino)ethoxy]-3-methoxyphenyl]prop-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(E)-3-[4-[2-(2,4-dinitroanilino)ethoxy]-3-methoxyphenyl]prop-1-enyl]phenyl]prop-2-enoic acid (CID 71458756) is (E)-3-[2-[(E)-3-[4-[2-(2,4-dinitroanilino)ethoxy]-3-methoxyphenyl]prop-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(E)-3-[4-[2-(2,4-dinitroanilino)ethoxy]-3-methoxyphenyl]prop-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(E)-3-[4-[2-(2,4-dinitroanilino)ethoxy]-3-methoxyphenyl]prop-1-enyl]phenyl]prop-2-enoic acid is COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[2-[(E)-3-[4-[2-(2,4-dinitroanilino)ethoxy]-3-methoxyphenyl]prop-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is UUOCHUHUTLBSEF-QXAPVUDZSA-N. The full InChI is InChI=1S/C27H25N3O8/c1-37-26-17-19(5-4-8-20-6-2-3-7-21(20)10-14-27(31)32)9-13-25(26)38-16-15-28-23-12-11-22(29(33)34)18-24(23)30(35)36/h2-4,6-14,17-18,28H,5,15-16H2,1H3,(H,31,32)/b8-4+,14-10+.
What are the key properties of (E)-3-[2-[(E)-3-[4-[2-(2,4-dinitroanilino)ethoxy]-3-methoxyphenyl]prop-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[(E)-3-[4-[2-(2,4-dinitroanilino)ethoxy]-3-methoxyphenyl]prop-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 519.51 g/mol, XLogP of 5.36, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(E)-3-[4-[2-(2,4-dinitroanilino)ethoxy]-3-methoxyphenyl]prop-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71458756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).