About 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide (PubChem CID 67138797) has the molecular formula C28H36BrFN2O7
and a molecular weight of 611.51 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide.
Molecular Properties
| Compound Name | 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide |
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| PubChem CID | 67138797 |
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| Molecular Formula | C28H36BrFN2O7 |
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| Molecular Weight | 611.51 g/mol |
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| Exact Mass | 610.17 |
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| IUPAC Name | 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide |
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| SMILES | Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(OCC)c(OCC(=O)O)c(C(C)(C)C)c1 |
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| InChI | InChI=1S/C28H35FN2O7.BrH/c1-7-35-20-11-16(10-18(28(4,5)6)25(20)38-15-22(33)34)19(32)14-31-13-17-12-21(36-8-2)26(37-9-3)24(29)23(17)27(31)30;/h10-12,30H,7-9,13-15H2,1-6H3,(H,33,34);1H/b30-27-; |
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| InChIKey | KRXHXCWLUJZBGW-NHUYCKTKSA-N |
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| XLogP | 5.38 |
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| TPSA | 118.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 611.51 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide?
The IUPAC name of 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide (CID 67138797) is 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide.
What is the SMILES notation for 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide?
The canonical SMILES for 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide is Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(OCC)c(OCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide?
The InChIKey is KRXHXCWLUJZBGW-NHUYCKTKSA-N. The full InChI is InChI=1S/C28H35FN2O7.BrH/c1-7-35-20-11-16(10-18(28(4,5)6)25(20)38-15-22(33)34)19(32)14-31-13-17-12-21(36-8-2)26(37-9-3)24(29)23(17)27(31)30;/h10-12,30H,7-9,13-15H2,1-6H3,(H,33,34);1H/b30-27-;.
What are the key properties of 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide?
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide has a molecular weight of 611.51 g/mol, XLogP of 5.38, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide is sourced from PubChem (CID 67138797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).