About 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 54318130) has the molecular formula C35H43NO3S
and a molecular weight of 557.80 g/mol. Its IUPAC name is 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.
Molecular Properties
| Compound Name | 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid |
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| PubChem CID | 54318130 |
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| Molecular Formula | C35H43NO3S |
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| Molecular Weight | 557.80 g/mol |
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| Exact Mass | 557.30 |
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| IUPAC Name | 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid |
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| SMILES | CCCCc1cccc(C=Cc2cccc(C(CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)n1 |
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| InChI | InChI=1S/C35H43NO3S/c1-4-5-13-29-14-9-15-30(36-29)19-17-26-10-8-12-28(23-26)32(40-25-35(21-22-35)24-33(37)38)20-18-27-11-6-7-16-31(27)34(2,3)39/h6-12,14-17,19,23,32,39H,4-5,13,18,20-22,24-25H2,1-3H3,(H,37,38) |
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| InChIKey | SPRSDGHQROEUPI-UHFFFAOYSA-N |
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| XLogP | 8.48 |
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| TPSA | 70.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 15 |
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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 | 557.80 |
| LogP ≤ 5 | 8.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 54318130) is 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is CCCCc1cccc(C=Cc2cccc(C(CCc3ccccc3C(C)(C)O)SCC3(CC(=O)O)CC3)c2)n1.
What is the InChIKey of 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is SPRSDGHQROEUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NO3S/c1-4-5-13-29-14-9-15-30(36-29)19-17-26-10-8-12-28(23-26)32(40-25-35(21-22-35)24-33(37)38)20-18-27-11-6-7-16-31(27)34(2,3)39/h6-12,14-17,19,23,32,39H,4-5,13,18,20-22,24-25H2,1-3H3,(H,37,38).
What are the key properties of 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 557.80 g/mol, XLogP of 8.48, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-[3-[2-(6-butyl-2-pyridinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 54318130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).