tert-butyl-diphenyl-(4,5,6,7-tetrahydro-1,2-benzoxazol-6-yloxy)silane;methane;4,5,6,7-tetrahydro-1,2-benzoxazol-6-ol

C31H40N2O4Si — CID 159224445

IUPACtert-butyl-diphenyl-(4,5,6,7-tetrahydro-1,2-benzoxazol-6-yloxy)silane;methane;4,5,6,7-tetrahydro-1,2-benzoxazol-6-ol
SMILESC.CC(C)(C)[Si](OC1CCc2cnoc2C1)(c1ccccc1)c1ccccc1.OC1CCc2cnoc2C1
InChIInChI=1S/C23H27NO2Si.C7H9NO2.CH4/c1-23(2,3)27(20-10-6-4-7-11-20,21-12-8-5-9-13-21)26-19-15-14-18-17-24-25-22(18)16-19;9-6-2-1-5-4-8-10-7(5)3-6;/h4-13,17,19H,14-16H2,1-3H3;4,6,9H,1-3H2;1H4
InChIKeyKSCMKWMXBOKHDN-UHFFFAOYSA-N
MW532.76 g/mol
LogP5.27
Rot. Bonds4

About tert-butyl-diphenyl-(4,5,6,7-tetrahydro-1,2-benzoxazol-6-yloxy)silane;methane;4,5,6,7-tetrahydro-1,2-benzoxazol-6-ol

tert-butyl-diphenyl-(4,5,6,7-tetrahydro-1,2-benzoxazol-6-yloxy)silane;methane;4,5,6,7-tetrahydro-1,2-benzoxazol-6-ol (PubChem CID 159224445) has the molecular formula C31H40N2O4Si and a molecular weight of 532.76 g/mol. Its IUPAC name is tert-butyl-diphenyl-(4,5,6,7-tetrahydro-1,2-benzoxazol-6-yloxy)silane;methane;4,5,6,7-tetrahydro-1,2-benzoxazol-6-ol.

Molecular Properties

Compound Nametert-butyl-diphenyl-(4,5,6,7-tetrahydro-1,2-benzoxazol-6-yloxy)silane;methane;4,5,6,7-tetrahydro-1,2-benzoxazol-6-ol
PubChem CID159224445
Molecular FormulaC31H40N2O4Si
Molecular Weight532.76 g/mol
Exact Mass532.28
IUPAC Nametert-butyl-diphenyl-(4,5,6,7-tetrahydro-1,2-benzoxazol-6-yloxy)silane;methane;4,5,6,7-tetrahydro-1,2-benzoxazol-6-ol
SMILESC.CC(C)(C)[Si](OC1CCc2cnoc2C1)(c1ccccc1)c1ccccc1.OC1CCc2cnoc2C1
InChIInChI=1S/C23H27NO2Si.C7H9NO2.CH4/c1-23(2,3)27(20-10-6-4-7-11-20,21-12-8-5-9-13-21)26-19-15-14-18-17-24-25-22(18)16-19;9-6-2-1-5-4-8-10-7(5)3-6;/h4-13,17,19H,14-16H2,1-3H3;4,6,9H,1-3H2;1H4
InChIKeyKSCMKWMXBOKHDN-UHFFFAOYSA-N
XLogP5.27
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.76
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-diphenyl-(4,5,6,7-tetrahydro-1,2-benzoxazol-6-yloxy)silane;methane;4,5,6,7-tetrahydro-1,2-benzoxazol-6-ol?
The IUPAC name of tert-butyl-diphenyl-(4,5,6,7-tetrahydro-1,2-benzoxazol-6-yloxy)silane;methane;4,5,6,7-tetrahydro-1,2-benzoxazol-6-ol (CID 159224445) is tert-butyl-diphenyl-(4,5,6,7-tetrahydro-1,2-benzoxazol-6-yloxy)silane;methane;4,5,6,7-tetrahydro-1,2-benzoxazol-6-ol.
What is the SMILES notation for tert-butyl-diphenyl-(4,5,6,7-tetrahydro-1,2-benzoxazol-6-yloxy)silane;methane;4,5,6,7-tetrahydro-1,2-benzoxazol-6-ol?
The canonical SMILES for tert-butyl-diphenyl-(4,5,6,7-tetrahydro-1,2-benzoxazol-6-yloxy)silane;methane;4,5,6,7-tetrahydro-1,2-benzoxazol-6-ol is C.CC(C)(C)[Si](OC1CCc2cnoc2C1)(c1ccccc1)c1ccccc1.OC1CCc2cnoc2C1.
What is the InChIKey of tert-butyl-diphenyl-(4,5,6,7-tetrahydro-1,2-benzoxazol-6-yloxy)silane;methane;4,5,6,7-tetrahydro-1,2-benzoxazol-6-ol?
The InChIKey is KSCMKWMXBOKHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2Si.C7H9NO2.CH4/c1-23(2,3)27(20-10-6-4-7-11-20,21-12-8-5-9-13-21)26-19-15-14-18-17-24-25-22(18)16-19;9-6-2-1-5-4-8-10-7(5)3-6;/h4-13,17,19H,14-16H2,1-3H3;4,6,9H,1-3H2;1H4.
What are the key properties of tert-butyl-diphenyl-(4,5,6,7-tetrahydro-1,2-benzoxazol-6-yloxy)silane;methane;4,5,6,7-tetrahydro-1,2-benzoxazol-6-ol?
tert-butyl-diphenyl-(4,5,6,7-tetrahydro-1,2-benzoxazol-6-yloxy)silane;methane;4,5,6,7-tetrahydro-1,2-benzoxazol-6-ol has a molecular weight of 532.76 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-diphenyl-(4,5,6,7-tetrahydro-1,2-benzoxazol-6-yloxy)silane;methane;4,5,6,7-tetrahydro-1,2-benzoxazol-6-ol is sourced from PubChem (CID 159224445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).