About (3S)-3-[4-[[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
(3S)-3-[4-[[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 118675497) has the molecular formula C31H30FNO3
and a molecular weight of 483.58 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
Molecular Properties
| Compound Name | (3S)-3-[4-[[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid |
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| PubChem CID | 118675497 |
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| Molecular Formula | C31H30FNO3 |
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| Molecular Weight | 483.58 g/mol |
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| Exact Mass | 483.22 |
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| IUPAC Name | (3S)-3-[4-[[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid |
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| SMILES | CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CC=C(c4ccc(F)cc4)CC3)cc2)cc1 |
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| InChI | InChI=1S/C31H30FNO3/c1-2-3-28(20-31(34)35)26-10-14-30(15-11-26)36-22-24-6-4-23(5-7-24)21-33-18-16-27(17-19-33)25-8-12-29(32)13-9-25/h4-16,28H,17-22H2,1H3,(H,34,35)/t28-/m0/s1 |
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| InChIKey | OXDYFKHFCBXUAI-NDEPHWFRSA-N |
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| XLogP | 6.28 |
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| TPSA | 49.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 483.58 |
| LogP ≤ 5 | 6.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[4-[[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 118675497) is (3S)-3-[4-[[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CC=C(c4ccc(F)cc4)CC3)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is OXDYFKHFCBXUAI-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H30FNO3/c1-2-3-28(20-31(34)35)26-10-14-30(15-11-26)36-22-24-6-4-23(5-7-24)21-33-18-16-27(17-19-33)25-8-12-29(32)13-9-25/h4-16,28H,17-22H2,1H3,(H,34,35)/t28-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 483.58 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 118675497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).