About [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone
[7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 57421951) has the molecular formula C30H27FN2O7
and a molecular weight of 546.55 g/mol. Its IUPAC name is [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
Molecular Properties
| Compound Name | [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone |
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| PubChem CID | 57421951 |
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| Molecular Formula | C30H27FN2O7 |
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| Molecular Weight | 546.55 g/mol |
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| Exact Mass | 546.18 |
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| IUPAC Name | [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone |
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| SMILES | COc1ccc(Cn2cc(-c3oc4c(F)c(OC)ccc4c3C(=O)c3cc(OC)c(OC)c(OC)c3)cn2)cc1 |
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| InChI | InChI=1S/C30H27FN2O7/c1-35-20-8-6-17(7-9-20)15-33-16-19(14-32-33)28-25(21-10-11-22(36-2)26(31)29(21)40-28)27(34)18-12-23(37-3)30(39-5)24(13-18)38-4/h6-14,16H,15H2,1-5H3 |
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| InChIKey | WXHOFABWAYCDFN-UHFFFAOYSA-N |
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| XLogP | 5.76 |
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| TPSA | 94.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 546.55 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 57421951) is [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc(Cn2cc(-c3oc4c(F)c(OC)ccc4c3C(=O)c3cc(OC)c(OC)c(OC)c3)cn2)cc1.
What is the InChIKey of [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is WXHOFABWAYCDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN2O7/c1-35-20-8-6-17(7-9-20)15-33-16-19(14-32-33)28-25(21-10-11-22(36-2)26(31)29(21)40-28)27(34)18-12-23(37-3)30(39-5)24(13-18)38-4/h6-14,16H,15H2,1-5H3.
What are the key properties of [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 546.55 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-6-methoxy-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-benzofuran-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 57421951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).