About [3-[(1S)-1-cyclopropyl-3-oxo-3-phenylmethoxypropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate
[3-[(1S)-1-cyclopropyl-3-oxo-3-phenylmethoxypropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate (PubChem CID 155342104) has the molecular formula C33H30FNO5
and a molecular weight of 539.60 g/mol. Its IUPAC name is [3-[(1S)-1-cyclopropyl-3-oxo-3-phenylmethoxypropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate.
Molecular Properties
| Compound Name | [3-[(1S)-1-cyclopropyl-3-oxo-3-phenylmethoxypropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate |
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| PubChem CID | 155342104 |
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| Molecular Formula | C33H30FNO5 |
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| Molecular Weight | 539.60 g/mol |
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| Exact Mass | 539.21 |
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| IUPAC Name | [3-[(1S)-1-cyclopropyl-3-oxo-3-phenylmethoxypropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate |
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| SMILES | COc1cc(-c2ccc(C(=O)Oc3cccc([C@@H](CC(=O)OCc4ccccc4)C4CC4)c3)c(C)c2)c(F)cn1 |
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| InChI | InChI=1S/C33H30FNO5/c1-21-15-25(29-17-31(38-2)35-19-30(29)34)13-14-27(21)33(37)40-26-10-6-9-24(16-26)28(23-11-12-23)18-32(36)39-20-22-7-4-3-5-8-22/h3-10,13-17,19,23,28H,11-12,18,20H2,1-2H3/t28-/m0/s1 |
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| InChIKey | XSBVJXXRGYMNDE-NDEPHWFRSA-N |
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| XLogP | 7.05 |
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| TPSA | 74.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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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 | 539.60 |
| LogP ≤ 5 | 7.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[(1S)-1-cyclopropyl-3-oxo-3-phenylmethoxypropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate?
The IUPAC name of [3-[(1S)-1-cyclopropyl-3-oxo-3-phenylmethoxypropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate (CID 155342104) is [3-[(1S)-1-cyclopropyl-3-oxo-3-phenylmethoxypropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate.
What is the SMILES notation for [3-[(1S)-1-cyclopropyl-3-oxo-3-phenylmethoxypropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate?
The canonical SMILES for [3-[(1S)-1-cyclopropyl-3-oxo-3-phenylmethoxypropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate is COc1cc(-c2ccc(C(=O)Oc3cccc([C@@H](CC(=O)OCc4ccccc4)C4CC4)c3)c(C)c2)c(F)cn1.
What is the InChIKey of [3-[(1S)-1-cyclopropyl-3-oxo-3-phenylmethoxypropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate?
The InChIKey is XSBVJXXRGYMNDE-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H30FNO5/c1-21-15-25(29-17-31(38-2)35-19-30(29)34)13-14-27(21)33(37)40-26-10-6-9-24(16-26)28(23-11-12-23)18-32(36)39-20-22-7-4-3-5-8-22/h3-10,13-17,19,23,28H,11-12,18,20H2,1-2H3/t28-/m0/s1.
What are the key properties of [3-[(1S)-1-cyclopropyl-3-oxo-3-phenylmethoxypropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate?
[3-[(1S)-1-cyclopropyl-3-oxo-3-phenylmethoxypropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate has a molecular weight of 539.60 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-cyclopropyl-3-oxo-3-phenylmethoxypropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoate is sourced from PubChem (CID 155342104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).