tert-butyl-dimethyl-[3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propoxy]silane;3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-1-ol

C34H42N4O8Si — CID 160637789

About tert-butyl-dimethyl-[3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propoxy]silane;3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-1-ol

tert-butyl-dimethyl-[3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propoxy]silane;3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-1-ol (PubChem CID 160637789) has the molecular formula C34H42N4O8Si and a molecular weight of 662.82 g/mol. Its IUPAC name is tert-butyl-dimethyl-[3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propoxy]silane;3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-1-ol.

Molecular Properties

• Compound Name: tert-butyl-dimethyl-[3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propoxy]silane;3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-1-ol
• PubChem CID: 160637789
• Molecular Formula: C34H42N4O8Si
• Molecular Weight: 662.82 g/mol
• Exact Mass: 662.28
• IUPAC Name: tert-butyl-dimethyl-[3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propoxy]silane;3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-1-ol
• SMILES: CC(C)(C)[Si](C)(C)OCCCc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1.O=[N+]([O-])c1ccc(Oc2ccc(CCCO)cc2)nc1
• InChI: InChI=1S/C20H28N2O4Si.C14H14N2O4/c1-20(2,3)27(4,5)25-14-6-7-16-8-11-18(12-9-16)26-19-13-10-17(15-21-19)22(23)24;17-9-1-2-11-3-6-13(7-4-11)20-14-8-5-12(10-15-14)16(18)19/h8-13,15H,6-7,14H2,1-5H3;3-8,10,17H,1-2,9H2
• InChIKey: RITOYZMJNRLVDR-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 159.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.82
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propoxy]silane;3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-1-ol?

The IUPAC name of tert-butyl-dimethyl-[3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propoxy]silane;3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-1-ol (CID 160637789) is tert-butyl-dimethyl-[3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propoxy]silane;3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-1-ol.

What is the SMILES notation for tert-butyl-dimethyl-[3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propoxy]silane;3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-1-ol?

The canonical SMILES for tert-butyl-dimethyl-[3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propoxy]silane;3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-1-ol is CC(C)(C)[Si](C)(C)OCCCc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1.O=[N+]([O-])c1ccc(Oc2ccc(CCCO)cc2)nc1.

What is the InChIKey of tert-butyl-dimethyl-[3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propoxy]silane;3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-1-ol?

The InChIKey is RITOYZMJNRLVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4Si.C14H14N2O4/c1-20(2,3)27(4,5)25-14-6-7-16-8-11-18(12-9-16)26-19-13-10-17(15-21-19)22(23)24;17-9-1-2-11-3-6-13(7-4-11)20-14-8-5-12(10-15-14)16(18)19/h8-13,15H,6-7,14H2,1-5H3;3-8,10,17H,1-2,9H2.

What are the key properties of tert-butyl-dimethyl-[3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propoxy]silane;3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-1-ol?

tert-butyl-dimethyl-[3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propoxy]silane;3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-1-ol has a molecular weight of 662.82 g/mol, XLogP of 8.44, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-dimethyl-[3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propoxy]silane;3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-1-ol is sourced from PubChem (CID 160637789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).