5-methoxy-2-[C-phenyl-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbonimidoyl]phenol

C23H30N2O5Si — CID 137267134

IUPAC5-methoxy-2-[C-phenyl-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbonimidoyl]phenol
SMILESCOc1ccc(/C(=N/CCC[Si]23OCCN(CCO2)CCO3)c2ccccc2)c(O)c1
InChIInChI=1S/C23H30N2O5Si/c1-27-20-8-9-21(22(26)18-20)23(19-6-3-2-4-7-19)24-10-5-17-31-28-14-11-25(12-15-29-31)13-16-30-31/h2-4,6-9,18,26H,5,10-17H2,1H3/b24-23+
InChIKeyQECGLGILRFBJDB-WCWDXBQESA-N
MW442.59 g/mol
LogP2.95
Rot. Bonds7

About 5-methoxy-2-[C-phenyl-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbonimidoyl]phenol

5-methoxy-2-[C-phenyl-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbonimidoyl]phenol (PubChem CID 137267134) has the molecular formula C23H30N2O5Si and a molecular weight of 442.59 g/mol. Its IUPAC name is 5-methoxy-2-[C-phenyl-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbonimidoyl]phenol.

Molecular Properties

Compound Name5-methoxy-2-[C-phenyl-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbonimidoyl]phenol
PubChem CID137267134
Molecular FormulaC23H30N2O5Si
Molecular Weight442.59 g/mol
Exact Mass442.19
IUPAC Name5-methoxy-2-[C-phenyl-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbonimidoyl]phenol
SMILESCOc1ccc(/C(=N/CCC[Si]23OCCN(CCO2)CCO3)c2ccccc2)c(O)c1
InChIInChI=1S/C23H30N2O5Si/c1-27-20-8-9-21(22(26)18-20)23(19-6-3-2-4-7-19)24-10-5-17-31-28-14-11-25(12-15-29-31)13-16-30-31/h2-4,6-9,18,26H,5,10-17H2,1H3/b24-23+
InChIKeyQECGLGILRFBJDB-WCWDXBQESA-N
XLogP2.95
TPSA72.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[C-phenyl-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbonimidoyl]phenol?
The IUPAC name of 5-methoxy-2-[C-phenyl-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbonimidoyl]phenol (CID 137267134) is 5-methoxy-2-[C-phenyl-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbonimidoyl]phenol.
What is the SMILES notation for 5-methoxy-2-[C-phenyl-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbonimidoyl]phenol?
The canonical SMILES for 5-methoxy-2-[C-phenyl-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbonimidoyl]phenol is COc1ccc(/C(=N/CCC[Si]23OCCN(CCO2)CCO3)c2ccccc2)c(O)c1.
What is the InChIKey of 5-methoxy-2-[C-phenyl-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbonimidoyl]phenol?
The InChIKey is QECGLGILRFBJDB-WCWDXBQESA-N. The full InChI is InChI=1S/C23H30N2O5Si/c1-27-20-8-9-21(22(26)18-20)23(19-6-3-2-4-7-19)24-10-5-17-31-28-14-11-25(12-15-29-31)13-16-30-31/h2-4,6-9,18,26H,5,10-17H2,1H3/b24-23+.
What are the key properties of 5-methoxy-2-[C-phenyl-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbonimidoyl]phenol?
5-methoxy-2-[C-phenyl-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbonimidoyl]phenol has a molecular weight of 442.59 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[C-phenyl-N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbonimidoyl]phenol is sourced from PubChem (CID 137267134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).