About 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid (PubChem CID 67137562) has the molecular formula C32H42FN3O7
and a molecular weight of 599.70 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-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid |
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| PubChem CID | 67137562 |
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| Molecular Formula | C32H42FN3O7 |
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| Molecular Weight | 599.70 g/mol |
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| Exact Mass | 599.30 |
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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-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid |
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| SMILES | [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N2CCC(OCC)C2)c(OCC(=O)O)c(C(C)(C)C)c1 |
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| InChI | InChI=1S/C32H42FN3O7/c1-7-40-21-10-11-35(16-21)23-13-19(12-22(32(4,5)6)29(23)43-18-26(38)39)24(37)17-36-15-20-14-25(41-8-2)30(42-9-3)28(33)27(20)31(36)34/h12-14,21,34H,7-11,15-18H2,1-6H3,(H,38,39)/b34-31- |
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| InChIKey | IKROPBDDUVZWBL-NMSHJFGGSA-N |
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| XLogP | 5.02 |
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| TPSA | 121.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 599.70 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid with MolForge
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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-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid?
The IUPAC name of 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid (CID 67137562) is 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid.
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-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N2CCC(OCC)C2)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-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid?
The InChIKey is IKROPBDDUVZWBL-NMSHJFGGSA-N. The full InChI is InChI=1S/C32H42FN3O7/c1-7-40-21-10-11-35(16-21)23-13-19(12-22(32(4,5)6)29(23)43-18-26(38)39)24(37)17-36-15-20-14-25(41-8-2)30(42-9-3)28(33)27(20)31(36)34/h12-14,21,34H,7-11,15-18H2,1-6H3,(H,38,39)/b34-31-.
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-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid?
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid has a molecular weight of 599.70 g/mol, XLogP of 5.02, 13 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid is sourced from PubChem (CID 67137562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).