About 1-(3-butoxypropylamino)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol
1-(3-butoxypropylamino)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol (PubChem CID 151402938) has the molecular formula C37H40F3N3O3
and a molecular weight of 631.74 g/mol. Its IUPAC name is 1-(3-butoxypropylamino)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol.
Molecular Properties
| Compound Name | 1-(3-butoxypropylamino)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol |
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| PubChem CID | 151402938 |
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| Molecular Formula | C37H40F3N3O3 |
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| Molecular Weight | 631.74 g/mol |
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| Exact Mass | 631.30 |
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| IUPAC Name | 1-(3-butoxypropylamino)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol |
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| SMILES | CCCCOCCCNCC(O)COC(Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccc(F)cc2c2cc(F)ccc21 |
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| InChI | InChI=1S/C37H40F3N3O3/c1-2-3-16-45-17-6-15-41-21-28(44)24-46-29(22-42-34-8-5-4-7-30(34)31-18-25(38)9-12-35(31)42)23-43-36-13-10-26(39)19-32(36)33-20-27(40)11-14-37(33)43/h4-5,7-14,18-20,28-29,41,44H,2-3,6,15-17,21-24H2,1H3 |
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| InChIKey | OWWWATUNUIQMPI-UHFFFAOYSA-N |
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| XLogP | 7.56 |
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| TPSA | 60.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 631.74 |
| LogP ≤ 5 | 7.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(3-butoxypropylamino)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol?
The IUPAC name of 1-(3-butoxypropylamino)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol (CID 151402938) is 1-(3-butoxypropylamino)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol.
What is the SMILES notation for 1-(3-butoxypropylamino)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol?
The canonical SMILES for 1-(3-butoxypropylamino)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol is CCCCOCCCNCC(O)COC(Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccc(F)cc2c2cc(F)ccc21.
What is the InChIKey of 1-(3-butoxypropylamino)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol?
The InChIKey is OWWWATUNUIQMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N3O3/c1-2-3-16-45-17-6-15-41-21-28(44)24-46-29(22-42-34-8-5-4-7-30(34)31-18-25(38)9-12-35(31)42)23-43-36-13-10-26(39)19-32(36)33-20-27(40)11-14-37(33)43/h4-5,7-14,18-20,28-29,41,44H,2-3,6,15-17,21-24H2,1H3.
What are the key properties of 1-(3-butoxypropylamino)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol?
1-(3-butoxypropylamino)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol has a molecular weight of 631.74 g/mol, XLogP of 7.56, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropylamino)-3-[1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxypropan-2-ol is sourced from PubChem (CID 151402938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).