About 3-(2,4-difluoro-3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol
3-(2,4-difluoro-3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol (PubChem CID 54767430) has the molecular formula C30H31F2NO4
and a molecular weight of 507.58 g/mol. Its IUPAC name is 3-(2,4-difluoro-3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol.
Molecular Properties
| Compound Name | 3-(2,4-difluoro-3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol |
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| PubChem CID | 54767430 |
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| Molecular Formula | C30H31F2NO4 |
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| Molecular Weight | 507.58 g/mol |
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| Exact Mass | 507.22 |
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| IUPAC Name | 3-(2,4-difluoro-3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol |
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| SMILES | CC1=C(c2ccc(F)c(O)c2F)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21 |
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| InChI | InChI=1S/C30H31F2NO4/c1-17-12-13-33(15-17)18(2)16-36-22-7-4-20(5-8-22)30-27(23-9-10-25(31)29(35)28(23)32)19(3)24-14-21(34)6-11-26(24)37-30/h4-11,14,17-18,30,34-35H,12-13,15-16H2,1-3H3/t17-,18+,30?/m1/s1 |
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| InChIKey | HFWPFAUEDRRQCT-GYMJABSESA-N |
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| XLogP | 6.55 |
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| TPSA | 62.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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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 | 507.58 |
| LogP ≤ 5 | 6.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(2,4-difluoro-3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol?
The IUPAC name of 3-(2,4-difluoro-3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol (CID 54767430) is 3-(2,4-difluoro-3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol.
What is the SMILES notation for 3-(2,4-difluoro-3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol?
The canonical SMILES for 3-(2,4-difluoro-3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol is CC1=C(c2ccc(F)c(O)c2F)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21.
What is the InChIKey of 3-(2,4-difluoro-3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol?
The InChIKey is HFWPFAUEDRRQCT-GYMJABSESA-N. The full InChI is InChI=1S/C30H31F2NO4/c1-17-12-13-33(15-17)18(2)16-36-22-7-4-20(5-8-22)30-27(23-9-10-25(31)29(35)28(23)32)19(3)24-14-21(34)6-11-26(24)37-30/h4-11,14,17-18,30,34-35H,12-13,15-16H2,1-3H3/t17-,18+,30?/m1/s1.
What are the key properties of 3-(2,4-difluoro-3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol?
3-(2,4-difluoro-3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol has a molecular weight of 507.58 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoro-3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol is sourced from PubChem (CID 54767430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).