tert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane

C22H27NO3Si — CID 102342625

IUPACtert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane
SMILESCC(C)(C)[Si](C)(C)O/C(=C\C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C22H27NO3Si/c1-22(2,3)27(4,5)26-21(19-11-7-6-8-12-19)13-9-10-18-14-16-20(17-15-18)23(24)25/h6-17H,1-5H3/b10-9-,21-13-
InChIKeyMSUYJISELLCNMW-MWCNFEMPSA-N
MW381.55 g/mol
LogP6.67
Rot. Bonds6

About tert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane

tert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane (PubChem CID 102342625) has the molecular formula C22H27NO3Si and a molecular weight of 381.55 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane
PubChem CID102342625
Molecular FormulaC22H27NO3Si
Molecular Weight381.55 g/mol
Exact Mass381.18
IUPAC Nametert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane
SMILESCC(C)(C)[Si](C)(C)O/C(=C\C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C22H27NO3Si/c1-22(2,3)27(4,5)26-21(19-11-7-6-8-12-19)13-9-10-18-14-16-20(17-15-18)23(24)25/h6-17H,1-5H3/b10-9-,21-13-
InChIKeyMSUYJISELLCNMW-MWCNFEMPSA-N
XLogP6.67
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.55
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1E,3E)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]-tri(propan-2-yl)silane
CID 177460480
tert-butyl-dimethyl-[(Z)-1-phenylprop-1-enoxy]silane
CID 10377349
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
tert-butyl-dimethyl-[(E)-3-(4-nitrophenyl)prop-2-enoxy]silane
CID 177135121
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
CID 122387900
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-(1,2,2-triphenylethenyl)benzene
CID 122387898
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
(E)-N-[tert-butyl(dimethyl)silyl]oxy-1-(4-nitrophenyl)ethanimine
CID 15311369
2-methylpropyl (2E,4E)-2-benzamido-5-(4-nitrophenyl)penta-2,4-dienoate
CID 7244704
N-[(1E,3E)-1-cyano-4-(4-nitrophenyl)buta-1,3-dienyl]-2-hydroxy-2,2-diphenylacetamide
CID 139971966
trimethyl-[(E)-2-(4-nitrophenyl)ethenyl]silane
CID 13196779
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane (CID 102342625) is tert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane is CC(C)(C)[Si](C)(C)O/C(=C\C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of tert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane?
The InChIKey is MSUYJISELLCNMW-MWCNFEMPSA-N. The full InChI is InChI=1S/C22H27NO3Si/c1-22(2,3)27(4,5)26-21(19-11-7-6-8-12-19)13-9-10-18-14-16-20(17-15-18)23(24)25/h6-17H,1-5H3/b10-9-,21-13-.
What are the key properties of tert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane?
tert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane has a molecular weight of 381.55 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane is sourced from PubChem (CID 102342625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).