About 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one
1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one (PubChem CID 157137843) has the molecular formula C33H30FNO6S
and a molecular weight of 587.67 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one.
Molecular Properties
| Compound Name | 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one |
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| PubChem CID | 157137843 |
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| Molecular Formula | C33H30FNO6S |
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| Molecular Weight | 587.67 g/mol |
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| Exact Mass | 587.18 |
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| IUPAC Name | 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one |
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| SMILES | COc1ccc(COc2cc(-c3csc4c(F)cccc34)nc(C(O)CCC(=O)c3ccc(OC)c(OC)c3)c2)cc1 |
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| InChI | InChI=1S/C33H30FNO6S/c1-38-22-10-7-20(8-11-22)18-41-23-16-27(25-19-42-33-24(25)5-4-6-26(33)34)35-28(17-23)30(37)13-12-29(36)21-9-14-31(39-2)32(15-21)40-3/h4-11,14-17,19,30,37H,12-13,18H2,1-3H3 |
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| InChIKey | XELRLYIXAATIGS-UHFFFAOYSA-N |
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| XLogP | 7.40 |
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| TPSA | 87.11 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.67 |
| LogP ≤ 5 | 7.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one (CID 157137843) is 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one is COc1ccc(COc2cc(-c3csc4c(F)cccc34)nc(C(O)CCC(=O)c3ccc(OC)c(OC)c3)c2)cc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one?
The InChIKey is XELRLYIXAATIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FNO6S/c1-38-22-10-7-20(8-11-22)18-41-23-16-27(25-19-42-33-24(25)5-4-6-26(33)34)35-28(17-23)30(37)13-12-29(36)21-9-14-31(39-2)32(15-21)40-3/h4-11,14-17,19,30,37H,12-13,18H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one?
1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one has a molecular weight of 587.67 g/mol, XLogP of 7.40, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-[6-(7-fluoro-1-benzothiophen-3-yl)-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-4-hydroxybutan-1-one is sourced from PubChem (CID 157137843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).