About cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate
cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate (PubChem CID 143789478) has the molecular formula C34H43FO5
and a molecular weight of 550.71 g/mol. Its IUPAC name is cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate.
Molecular Properties
| Compound Name | cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate |
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| PubChem CID | 143789478 |
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| Molecular Formula | C34H43FO5 |
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| Molecular Weight | 550.71 g/mol |
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| Exact Mass | 550.31 |
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| IUPAC Name | cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate |
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| SMILES | C1CC1.CCC(C)(C)C(OC)c1cc(COc2cccc(CCC(=O)OC)c2)ccc1-c1cc(OC)ccc1F |
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| InChI | InChI=1S/C31H37FO5.C3H6/c1-7-31(2,3)30(36-6)27-18-22(11-14-25(27)26-19-23(34-4)13-15-28(26)32)20-37-24-10-8-9-21(17-24)12-16-29(33)35-5;1-2-3-1/h8-11,13-15,17-19,30H,7,12,16,20H2,1-6H3;1-3H2 |
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| InChIKey | IPVJEOHHANOMMC-UHFFFAOYSA-N |
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| XLogP | 8.48 |
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| TPSA | 53.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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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 | 550.71 |
| LogP ≤ 5 | 8.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate (CID 143789478) is cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate is C1CC1.CCC(C)(C)C(OC)c1cc(COc2cccc(CCC(=O)OC)c2)ccc1-c1cc(OC)ccc1F.
What is the InChIKey of cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate?
The InChIKey is IPVJEOHHANOMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FO5.C3H6/c1-7-31(2,3)30(36-6)27-18-22(11-14-25(27)26-19-23(34-4)13-15-28(26)32)20-37-24-10-8-9-21(17-24)12-16-29(33)35-5;1-2-3-1/h8-11,13-15,17-19,30H,7,12,16,20H2,1-6H3;1-3H2.
What are the key properties of cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate?
cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate has a molecular weight of 550.71 g/mol, XLogP of 8.48, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 143789478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).