About 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid
4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid (PubChem CID 139322862) has the molecular formula C32H33FN2O5
and a molecular weight of 544.62 g/mol. Its IUPAC name is 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid |
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| PubChem CID | 139322862 |
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| Molecular Formula | C32H33FN2O5 |
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| Molecular Weight | 544.62 g/mol |
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| Exact Mass | 544.24 |
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| IUPAC Name | 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid |
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| SMILES | CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NCCCCCOCc3ccc(C(=O)O)cc3)c(C3CC3)cc12 |
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| InChI | InChI=1S/C32H33FN2O5/c1-34-31(36)29-26-17-25(21-9-10-21)27(18-28(26)40-30(29)22-11-13-24(33)14-12-22)35-15-3-2-4-16-39-19-20-5-7-23(8-6-20)32(37)38/h5-8,11-14,17-18,21,35H,2-4,9-10,15-16,19H2,1H3,(H,34,36)(H,37,38) |
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| InChIKey | BUHBCWJXVRCZCS-UHFFFAOYSA-N |
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| XLogP | 6.97 |
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| TPSA | 100.80 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.62 |
| LogP ≤ 5 | 6.97 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid?
The IUPAC name of 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid (CID 139322862) is 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid.
What is the SMILES notation for 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid?
The canonical SMILES for 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NCCCCCOCc3ccc(C(=O)O)cc3)c(C3CC3)cc12.
What is the InChIKey of 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid?
The InChIKey is BUHBCWJXVRCZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O5/c1-34-31(36)29-26-17-25(21-9-10-21)27(18-28(26)40-30(29)22-11-13-24(33)14-12-22)35-15-3-2-4-16-39-19-20-5-7-23(8-6-20)32(37)38/h5-8,11-14,17-18,21,35H,2-4,9-10,15-16,19H2,1H3,(H,34,36)(H,37,38).
What are the key properties of 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid?
4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid has a molecular weight of 544.62 g/mol, XLogP of 6.97, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]amino]pentoxymethyl]benzoic acid is sourced from PubChem (CID 139322862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).