About (4-chlorophenyl) (5Z)-3-(5-chloro-3-propyl-1H-indol-2-yl)-7-(2-methoxyethoxy)-4-methylocta-5,7-dienoate
(4-chlorophenyl) (5Z)-3-(5-chloro-3-propyl-1H-indol-2-yl)-7-(2-methoxyethoxy)-4-methylocta-5,7-dienoate (PubChem CID 88994514) has the molecular formula C29H33Cl2NO4
and a molecular weight of 530.49 g/mol. Its IUPAC name is (4-chlorophenyl) (5Z)-3-(5-chloro-3-propyl-1H-indol-2-yl)-7-(2-methoxyethoxy)-4-methylocta-5,7-dienoate.
Molecular Properties
| Compound Name | (4-chlorophenyl) (5Z)-3-(5-chloro-3-propyl-1H-indol-2-yl)-7-(2-methoxyethoxy)-4-methylocta-5,7-dienoate |
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| PubChem CID | 88994514 |
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| Molecular Formula | C29H33Cl2NO4 |
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| Molecular Weight | 530.49 g/mol |
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| Exact Mass | 529.18 |
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| IUPAC Name | (4-chlorophenyl) (5Z)-3-(5-chloro-3-propyl-1H-indol-2-yl)-7-(2-methoxyethoxy)-4-methylocta-5,7-dienoate |
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| SMILES | C=C(/C=C\C(C)C(CC(=O)Oc1ccc(Cl)cc1)c1[nH]c2ccc(Cl)cc2c1CCC)OCCOC |
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| InChI | InChI=1S/C29H33Cl2NO4/c1-5-6-24-26-17-22(31)11-14-27(26)32-29(24)25(19(2)7-8-20(3)35-16-15-34-4)18-28(33)36-23-12-9-21(30)10-13-23/h7-14,17,19,25,32H,3,5-6,15-16,18H2,1-2,4H3/b8-7- |
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| InChIKey | STMZOBGNYYYZNH-FPLPWBNLSA-N |
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| XLogP | 7.88 |
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| TPSA | 60.55 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.49 |
| LogP ≤ 5 | 7.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4-chlorophenyl) (5Z)-3-(5-chloro-3-propyl-1H-indol-2-yl)-7-(2-methoxyethoxy)-4-methylocta-5,7-dienoate?
The IUPAC name of (4-chlorophenyl) (5Z)-3-(5-chloro-3-propyl-1H-indol-2-yl)-7-(2-methoxyethoxy)-4-methylocta-5,7-dienoate (CID 88994514) is (4-chlorophenyl) (5Z)-3-(5-chloro-3-propyl-1H-indol-2-yl)-7-(2-methoxyethoxy)-4-methylocta-5,7-dienoate.
What is the SMILES notation for (4-chlorophenyl) (5Z)-3-(5-chloro-3-propyl-1H-indol-2-yl)-7-(2-methoxyethoxy)-4-methylocta-5,7-dienoate?
The canonical SMILES for (4-chlorophenyl) (5Z)-3-(5-chloro-3-propyl-1H-indol-2-yl)-7-(2-methoxyethoxy)-4-methylocta-5,7-dienoate is C=C(/C=C\C(C)C(CC(=O)Oc1ccc(Cl)cc1)c1[nH]c2ccc(Cl)cc2c1CCC)OCCOC.
What is the InChIKey of (4-chlorophenyl) (5Z)-3-(5-chloro-3-propyl-1H-indol-2-yl)-7-(2-methoxyethoxy)-4-methylocta-5,7-dienoate?
The InChIKey is STMZOBGNYYYZNH-FPLPWBNLSA-N. The full InChI is InChI=1S/C29H33Cl2NO4/c1-5-6-24-26-17-22(31)11-14-27(26)32-29(24)25(19(2)7-8-20(3)35-16-15-34-4)18-28(33)36-23-12-9-21(30)10-13-23/h7-14,17,19,25,32H,3,5-6,15-16,18H2,1-2,4H3/b8-7-.
What are the key properties of (4-chlorophenyl) (5Z)-3-(5-chloro-3-propyl-1H-indol-2-yl)-7-(2-methoxyethoxy)-4-methylocta-5,7-dienoate?
(4-chlorophenyl) (5Z)-3-(5-chloro-3-propyl-1H-indol-2-yl)-7-(2-methoxyethoxy)-4-methylocta-5,7-dienoate has a molecular weight of 530.49 g/mol, XLogP of 7.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) (5Z)-3-(5-chloro-3-propyl-1H-indol-2-yl)-7-(2-methoxyethoxy)-4-methylocta-5,7-dienoate is sourced from PubChem (CID 88994514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).