About 3-[[4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methylamino]propylphosphinous acid
3-[[4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methylamino]propylphosphinous acid (PubChem CID 144683397) has the molecular formula C29H35ClNO2P
and a molecular weight of 496.03 g/mol. Its IUPAC name is 3-[[4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methylamino]propylphosphinous acid.
Molecular Properties
| Compound Name | 3-[[4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methylamino]propylphosphinous acid |
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| PubChem CID | 144683397 |
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| Molecular Formula | C29H35ClNO2P |
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| Molecular Weight | 496.03 g/mol |
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| Exact Mass | 495.21 |
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| IUPAC Name | 3-[[4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methylamino]propylphosphinous acid |
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| SMILES | Cc1ccc(/C=C(\CCCOc2ccc(CNCCCPO)cc2)c2cccc(Cl)c2)cc1C |
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| InChI | InChI=1S/C29H35ClNO2P/c1-22-9-10-25(18-23(22)2)19-26(27-6-3-8-28(30)20-27)7-4-16-33-29-13-11-24(12-14-29)21-31-15-5-17-34-32/h3,6,8-14,18-20,31-32,34H,4-5,7,15-17,21H2,1-2H3/b26-19+ |
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| InChIKey | QXHROGBBUCBUSX-LGUFXXKBSA-N |
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| XLogP | 7.42 |
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| TPSA | 41.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.03 |
| LogP ≤ 5 | 7.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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 3-[[4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methylamino]propylphosphinous acid?
The IUPAC name of 3-[[4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methylamino]propylphosphinous acid (CID 144683397) is 3-[[4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methylamino]propylphosphinous acid.
What is the SMILES notation for 3-[[4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methylamino]propylphosphinous acid?
The canonical SMILES for 3-[[4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methylamino]propylphosphinous acid is Cc1ccc(/C=C(\CCCOc2ccc(CNCCCPO)cc2)c2cccc(Cl)c2)cc1C.
What is the InChIKey of 3-[[4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methylamino]propylphosphinous acid?
The InChIKey is QXHROGBBUCBUSX-LGUFXXKBSA-N. The full InChI is InChI=1S/C29H35ClNO2P/c1-22-9-10-25(18-23(22)2)19-26(27-6-3-8-28(30)20-27)7-4-16-33-29-13-11-24(12-14-29)21-31-15-5-17-34-32/h3,6,8-14,18-20,31-32,34H,4-5,7,15-17,21H2,1-2H3/b26-19+.
What are the key properties of 3-[[4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methylamino]propylphosphinous acid?
3-[[4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methylamino]propylphosphinous acid has a molecular weight of 496.03 g/mol, XLogP of 7.42, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-4-(3-chlorophenyl)-5-(3,4-dimethylphenyl)pent-4-enoxy]phenyl]methylamino]propylphosphinous acid is sourced from PubChem (CID 144683397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).