About [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite (PubChem CID 67846625) has the molecular formula C32H38NO6P
and a molecular weight of 563.63 g/mol. Its IUPAC name is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite.
Molecular Properties
| Compound Name | [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite |
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| PubChem CID | 67846625 |
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| Molecular Formula | C32H38NO6P |
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| Molecular Weight | 563.63 g/mol |
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| Exact Mass | 563.24 |
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| IUPAC Name | [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite |
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| SMILES | CCC(=C(c1ccc(OCCNCC2CCCCC2)cc1)c1ccc(OP(O)O)cc1)c1ccc2c(c1)OCO2 |
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| InChI | InChI=1S/C32H38NO6P/c1-2-29(26-12-17-30-31(20-26)38-22-37-30)32(25-10-15-28(16-11-25)39-40(34)35)24-8-13-27(14-9-24)36-19-18-33-21-23-6-4-3-5-7-23/h8-17,20,23,33-35H,2-7,18-19,21-22H2,1H3 |
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| InChIKey | GGELCRFERDSWDO-UHFFFAOYSA-N |
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| XLogP | 6.92 |
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| TPSA | 89.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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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 | 563.63 |
| LogP ≤ 5 | 6.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite?
The IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite (CID 67846625) is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite.
What is the SMILES notation for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite?
The canonical SMILES for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite is CCC(=C(c1ccc(OCCNCC2CCCCC2)cc1)c1ccc(OP(O)O)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite?
The InChIKey is GGELCRFERDSWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38NO6P/c1-2-29(26-12-17-30-31(20-26)38-22-37-30)32(25-10-15-28(16-11-25)39-40(34)35)24-8-13-27(14-9-24)36-19-18-33-21-23-6-4-3-5-7-23/h8-17,20,23,33-35H,2-7,18-19,21-22H2,1H3.
What are the key properties of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite?
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite has a molecular weight of 563.63 g/mol, XLogP of 6.92, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] dihydrogen phosphite is sourced from PubChem (CID 67846625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).