About [3-[(2,6-difluorophenyl)methyl-[(3-fluoro-2-bicyclo[4.1.0]hept-4-enyl)methyl]amino]-5-methyl-4-phenoxyphenyl]methanol
[3-[(2,6-difluorophenyl)methyl-[(3-fluoro-2-bicyclo[4.1.0]hept-4-enyl)methyl]amino]-5-methyl-4-phenoxyphenyl]methanol (PubChem CID 123450370) has the molecular formula C29H28F3NO2
and a molecular weight of 479.54 g/mol. Its IUPAC name is [3-[(2,6-difluorophenyl)methyl-[(3-fluoro-2-bicyclo[4.1.0]hept-4-enyl)methyl]amino]-5-methyl-4-phenoxyphenyl]methanol.
Molecular Properties
| Compound Name | [3-[(2,6-difluorophenyl)methyl-[(3-fluoro-2-bicyclo[4.1.0]hept-4-enyl)methyl]amino]-5-methyl-4-phenoxyphenyl]methanol |
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| PubChem CID | 123450370 |
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| Molecular Formula | C29H28F3NO2 |
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| Molecular Weight | 479.54 g/mol |
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| Exact Mass | 479.21 |
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| IUPAC Name | [3-[(2,6-difluorophenyl)methyl-[(3-fluoro-2-bicyclo[4.1.0]hept-4-enyl)methyl]amino]-5-methyl-4-phenoxyphenyl]methanol |
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| SMILES | Cc1cc(CO)cc(N(Cc2c(F)cccc2F)CC2C(F)C=CC3CC32)c1Oc1ccccc1 |
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| InChI | InChI=1S/C29H28F3NO2/c1-18-12-19(17-34)13-28(29(18)35-21-6-3-2-4-7-21)33(16-24-25(30)8-5-9-26(24)31)15-23-22-14-20(22)10-11-27(23)32/h2-13,20,22-23,27,34H,14-17H2,1H3 |
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| InChIKey | LXHQOESMKZWYFX-UHFFFAOYSA-N |
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| XLogP | 6.72 |
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| TPSA | 32.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 479.54 |
| LogP ≤ 5 | 6.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[(2,6-difluorophenyl)methyl-[(3-fluoro-2-bicyclo[4.1.0]hept-4-enyl)methyl]amino]-5-methyl-4-phenoxyphenyl]methanol?
The IUPAC name of [3-[(2,6-difluorophenyl)methyl-[(3-fluoro-2-bicyclo[4.1.0]hept-4-enyl)methyl]amino]-5-methyl-4-phenoxyphenyl]methanol (CID 123450370) is [3-[(2,6-difluorophenyl)methyl-[(3-fluoro-2-bicyclo[4.1.0]hept-4-enyl)methyl]amino]-5-methyl-4-phenoxyphenyl]methanol.
What is the SMILES notation for [3-[(2,6-difluorophenyl)methyl-[(3-fluoro-2-bicyclo[4.1.0]hept-4-enyl)methyl]amino]-5-methyl-4-phenoxyphenyl]methanol?
The canonical SMILES for [3-[(2,6-difluorophenyl)methyl-[(3-fluoro-2-bicyclo[4.1.0]hept-4-enyl)methyl]amino]-5-methyl-4-phenoxyphenyl]methanol is Cc1cc(CO)cc(N(Cc2c(F)cccc2F)CC2C(F)C=CC3CC32)c1Oc1ccccc1.
What is the InChIKey of [3-[(2,6-difluorophenyl)methyl-[(3-fluoro-2-bicyclo[4.1.0]hept-4-enyl)methyl]amino]-5-methyl-4-phenoxyphenyl]methanol?
The InChIKey is LXHQOESMKZWYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO2/c1-18-12-19(17-34)13-28(29(18)35-21-6-3-2-4-7-21)33(16-24-25(30)8-5-9-26(24)31)15-23-22-14-20(22)10-11-27(23)32/h2-13,20,22-23,27,34H,14-17H2,1H3.
What are the key properties of [3-[(2,6-difluorophenyl)methyl-[(3-fluoro-2-bicyclo[4.1.0]hept-4-enyl)methyl]amino]-5-methyl-4-phenoxyphenyl]methanol?
[3-[(2,6-difluorophenyl)methyl-[(3-fluoro-2-bicyclo[4.1.0]hept-4-enyl)methyl]amino]-5-methyl-4-phenoxyphenyl]methanol has a molecular weight of 479.54 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,6-difluorophenyl)methyl-[(3-fluoro-2-bicyclo[4.1.0]hept-4-enyl)methyl]amino]-5-methyl-4-phenoxyphenyl]methanol is sourced from PubChem (CID 123450370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).