About 2-[[4-(4-octoxybenzoyl)oxyphenyl]methyl-[4-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]benzoyl]amino]acetic acid
2-[[4-(4-octoxybenzoyl)oxyphenyl]methyl-[4-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]benzoyl]amino]acetic acid (PubChem CID 71489036) has the molecular formula C38H38F3N3O7
and a molecular weight of 705.73 g/mol. Its IUPAC name is 2-[[4-(4-octoxybenzoyl)oxyphenyl]methyl-[4-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]benzoyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[4-(4-octoxybenzoyl)oxyphenyl]methyl-[4-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]benzoyl]amino]acetic acid |
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| PubChem CID | 71489036 |
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| Molecular Formula | C38H38F3N3O7 |
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| Molecular Weight | 705.73 g/mol |
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| Exact Mass | 705.27 |
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| IUPAC Name | 2-[[4-(4-octoxybenzoyl)oxyphenyl]methyl-[4-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]benzoyl]amino]acetic acid |
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| SMILES | CCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)c4cc(C(F)(F)F)ccn4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C38H38F3N3O7/c1-2-3-4-5-6-7-22-50-31-18-12-28(13-19-31)37(49)51-32-16-8-26(9-17-32)24-44(25-34(45)46)36(48)27-10-14-30(15-11-27)43-35(47)33-23-29(20-21-42-33)38(39,40)41/h8-21,23H,2-7,22,24-25H2,1H3,(H,43,47)(H,45,46) |
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| InChIKey | RKPSUATZZQQTIW-UHFFFAOYSA-N |
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| XLogP | 8.04 |
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| TPSA | 135.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 705.73 |
| LogP ≤ 5 | 8.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-(4-octoxybenzoyl)oxyphenyl]methyl-[4-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-(4-octoxybenzoyl)oxyphenyl]methyl-[4-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]benzoyl]amino]acetic acid (CID 71489036) is 2-[[4-(4-octoxybenzoyl)oxyphenyl]methyl-[4-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(4-octoxybenzoyl)oxyphenyl]methyl-[4-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(4-octoxybenzoyl)oxyphenyl]methyl-[4-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]benzoyl]amino]acetic acid is CCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)c4cc(C(F)(F)F)ccn4)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-octoxybenzoyl)oxyphenyl]methyl-[4-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]benzoyl]amino]acetic acid?
The InChIKey is RKPSUATZZQQTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F3N3O7/c1-2-3-4-5-6-7-22-50-31-18-12-28(13-19-31)37(49)51-32-16-8-26(9-17-32)24-44(25-34(45)46)36(48)27-10-14-30(15-11-27)43-35(47)33-23-29(20-21-42-33)38(39,40)41/h8-21,23H,2-7,22,24-25H2,1H3,(H,43,47)(H,45,46).
What are the key properties of 2-[[4-(4-octoxybenzoyl)oxyphenyl]methyl-[4-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]benzoyl]amino]acetic acid?
2-[[4-(4-octoxybenzoyl)oxyphenyl]methyl-[4-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]benzoyl]amino]acetic acid has a molecular weight of 705.73 g/mol, XLogP of 8.04, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-octoxybenzoyl)oxyphenyl]methyl-[4-[[4-(trifluoromethyl)pyridine-2-carbonyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 71489036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).