About 2-[[4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
2-[[4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid (PubChem CID 71488650) has the molecular formula C39H41FN2O8
and a molecular weight of 684.76 g/mol. Its IUPAC name is 2-[[4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid |
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| PubChem CID | 71488650 |
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| Molecular Formula | C39H41FN2O8 |
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| Molecular Weight | 684.76 g/mol |
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| Exact Mass | 684.28 |
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| IUPAC Name | 2-[[4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid |
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| SMILES | CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(F)c(OC)c4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C39H41FN2O8/c1-3-4-5-6-7-22-49-32-19-13-30(14-20-32)39(47)50-33-17-8-27(9-18-33)25-42(26-37(44)45)38(46)29-11-15-31(16-12-29)41-36(43)24-28-10-21-34(40)35(23-28)48-2/h8-21,23H,3-7,22,24-26H2,1-2H3,(H,41,43)(H,44,45) |
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| InChIKey | MTIANICFWDPEME-UHFFFAOYSA-N |
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| XLogP | 7.31 |
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| TPSA | 131.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 684.76 |
| LogP ≤ 5 | 7.31 |
| 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-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid (CID 71488650) is 2-[[4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(F)c(OC)c4)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid?
The InChIKey is MTIANICFWDPEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN2O8/c1-3-4-5-6-7-22-49-32-19-13-30(14-20-32)39(47)50-33-17-8-27(9-18-33)25-42(26-37(44)45)38(46)29-11-15-31(16-12-29)41-36(43)24-28-10-21-34(40)35(23-28)48-2/h8-21,23H,3-7,22,24-26H2,1-2H3,(H,41,43)(H,44,45).
What are the key properties of 2-[[4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid?
2-[[4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid has a molecular weight of 684.76 g/mol, XLogP of 7.31, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 71488650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).