About 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid;hydrochloride
3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid;hydrochloride (PubChem CID 57413374) has the molecular formula C30H29ClFNO4
and a molecular weight of 522.02 g/mol. Its IUPAC name is 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid;hydrochloride.
Molecular Properties
| Compound Name | 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid;hydrochloride |
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| PubChem CID | 57413374 |
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| Molecular Formula | C30H29ClFNO4 |
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| Molecular Weight | 522.02 g/mol |
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| Exact Mass | 521.18 |
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| IUPAC Name | 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid;hydrochloride |
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| SMILES | Cc1cccc(Oc2cc(C)c(-c3cccc(COc4ccc(CCC(=O)O)c(F)c4)c3)c(C)c2)n1.Cl |
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| InChI | InChI=1S/C30H28FNO4.ClH/c1-19-14-26(36-28-9-4-6-21(3)32-28)15-20(2)30(19)24-8-5-7-22(16-24)18-35-25-12-10-23(27(31)17-25)11-13-29(33)34;/h4-10,12,14-17H,11,13,18H2,1-3H3,(H,33,34);1H |
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| InChIKey | UKMAWYUXYLLGDA-UHFFFAOYSA-N |
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| XLogP | 7.62 |
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| TPSA | 68.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.02 |
| LogP ≤ 5 | 7.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid;hydrochloride (CID 57413374) is 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid;hydrochloride is Cc1cccc(Oc2cc(C)c(-c3cccc(COc4ccc(CCC(=O)O)c(F)c4)c3)c(C)c2)n1.Cl.
What is the InChIKey of 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid;hydrochloride?
The InChIKey is UKMAWYUXYLLGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO4.ClH/c1-19-14-26(36-28-9-4-6-21(3)32-28)15-20(2)30(19)24-8-5-7-22(16-24)18-35-25-12-10-23(27(31)17-25)11-13-29(33)34;/h4-10,12,14-17H,11,13,18H2,1-3H3,(H,33,34);1H.
What are the key properties of 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid;hydrochloride?
3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid;hydrochloride has a molecular weight of 522.02 g/mol, XLogP of 7.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 57413374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).