About (E)-3-[4-[2-[2-fluoro-4-(2-methylpropyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
(E)-3-[4-[2-[2-fluoro-4-(2-methylpropyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 118166698) has the molecular formula C29H30FNO3
and a molecular weight of 459.56 g/mol. Its IUPAC name is (E)-3-[4-[2-[2-fluoro-4-(2-methylpropyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[2-[2-fluoro-4-(2-methylpropyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid |
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| PubChem CID | 118166698 |
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| Molecular Formula | C29H30FNO3 |
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| Molecular Weight | 459.56 g/mol |
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| Exact Mass | 459.22 |
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| IUPAC Name | (E)-3-[4-[2-[2-fluoro-4-(2-methylpropyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid |
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| SMILES | CC(C)Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)c(F)c1 |
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| InChI | InChI=1S/C29H30FNO3/c1-19(2)16-21-6-12-27(26(30)17-21)31-15-14-22-18-24(32)10-11-25(22)29(31,3)23-8-4-20(5-9-23)7-13-28(33)34/h4-13,17-19,32H,14-16H2,1-3H3,(H,33,34)/b13-7+ |
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| InChIKey | MJJWERZEVGAXLT-NTUHNPAUSA-N |
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| XLogP | 6.15 |
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| TPSA | 60.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 459.56 |
| LogP ≤ 5 | 6.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[2-[2-fluoro-4-(2-methylpropyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[2-fluoro-4-(2-methylpropyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 118166698) is (E)-3-[4-[2-[2-fluoro-4-(2-methylpropyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[2-fluoro-4-(2-methylpropyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[2-fluoro-4-(2-methylpropyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is CC(C)Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)c(F)c1.
What is the InChIKey of (E)-3-[4-[2-[2-fluoro-4-(2-methylpropyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is MJJWERZEVGAXLT-NTUHNPAUSA-N. The full InChI is InChI=1S/C29H30FNO3/c1-19(2)16-21-6-12-27(26(30)17-21)31-15-14-22-18-24(32)10-11-25(22)29(31,3)23-8-4-20(5-9-23)7-13-28(33)34/h4-13,17-19,32H,14-16H2,1-3H3,(H,33,34)/b13-7+.
What are the key properties of (E)-3-[4-[2-[2-fluoro-4-(2-methylpropyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-[2-fluoro-4-(2-methylpropyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 459.56 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[2-fluoro-4-(2-methylpropyl)phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118166698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).