5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-phosphanylimidazol-2-one

C31H47N2O5PSi — CID 90754499

About 5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-phosphanylimidazol-2-one

5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-phosphanylimidazol-2-one (PubChem CID 90754499) has the molecular formula C31H47N2O5PSi and a molecular weight of 586.79 g/mol. Its IUPAC name is 5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-phosphanylimidazol-2-one.

Molecular Properties

• Compound Name: 5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-phosphanylimidazol-2-one
• PubChem CID: 90754499
• Molecular Formula: C31H47N2O5PSi
• Molecular Weight: 586.79 g/mol
• Exact Mass: 586.30
• IUPAC Name: 5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-phosphanylimidazol-2-one
• SMILES: CCCCCC(OCc1ccc(OC)cc1)c1ccc(-n2c(CCO[Si](C)(C)C(C)(C)C)c(O)n(P)c2=O)cc1
• InChI: InChI=1S/C31H47N2O5PSi/c1-8-9-10-11-28(37-22-23-12-18-26(36-5)19-13-23)24-14-16-25(17-15-24)32-27(29(34)33(39)30(32)35)20-21-38-40(6,7)31(2,3)4/h12-19,28,34H,8-11,20-22,39H2,1-7H3
• InChIKey: VTQFIPPZPDQAEZ-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 74.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.79
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-phosphanylimidazol-2-one?

The IUPAC name of 5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-phosphanylimidazol-2-one (CID 90754499) is 5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-phosphanylimidazol-2-one.

What is the SMILES notation for 5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-phosphanylimidazol-2-one?

The canonical SMILES for 5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-phosphanylimidazol-2-one is CCCCCC(OCc1ccc(OC)cc1)c1ccc(-n2c(CCO[Si](C)(C)C(C)(C)C)c(O)n(P)c2=O)cc1.

What is the InChIKey of 5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-phosphanylimidazol-2-one?

The InChIKey is VTQFIPPZPDQAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N2O5PSi/c1-8-9-10-11-28(37-22-23-12-18-26(36-5)19-13-23)24-14-16-25(17-15-24)32-27(29(34)33(39)30(32)35)20-21-38-40(6,7)31(2,3)4/h12-19,28,34H,8-11,20-22,39H2,1-7H3.

What are the key properties of 5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-phosphanylimidazol-2-one?

5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-phosphanylimidazol-2-one has a molecular weight of 586.79 g/mol, XLogP of 7.39, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxy-1-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-3-phosphanylimidazol-2-one is sourced from PubChem (CID 90754499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).