About 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid
2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid (PubChem CID 67139324) has the molecular formula C30H36FN3O7
and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid |
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| PubChem CID | 67139324 |
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| Molecular Formula | C30H36FN3O7 |
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| Molecular Weight | 569.63 g/mol |
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| Exact Mass | 569.25 |
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| IUPAC Name | 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid |
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| SMILES | [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)CCc1cc(OCCCC#N)c(OCC(=O)O)c(C(C)(C)C)c1 |
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| InChI | InChI=1S/C30H36FN3O7/c1-30(2,3)21-12-18(13-23(40-11-7-6-10-32)27(21)41-17-24(36)37)8-9-20(35)16-34-15-19-14-22(38-4)28(39-5)26(31)25(19)29(34)33/h12-14,33H,6-9,11,15-17H2,1-5H3,(H,36,37)/b33-29- |
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| InChIKey | JYCXAEXAEZIVSS-IYOYZZHUSA-N |
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| XLogP | 4.63 |
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| TPSA | 142.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 569.63 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid (CID 67139324) is 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid is [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)CCc1cc(OCCCC#N)c(OCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid?
The InChIKey is JYCXAEXAEZIVSS-IYOYZZHUSA-N. The full InChI is InChI=1S/C30H36FN3O7/c1-30(2,3)21-12-18(13-23(40-11-7-6-10-32)27(21)41-17-24(36)37)8-9-20(35)16-34-15-19-14-22(38-4)28(39-5)26(31)25(19)29(34)33/h12-14,33H,6-9,11,15-17H2,1-5H3,(H,36,37)/b33-29-.
What are the key properties of 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid?
2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid has a molecular weight of 569.63 g/mol, XLogP of 4.63, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[4-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-3-oxobutyl]phenoxy]acetic acid is sourced from PubChem (CID 67139324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).