2-tert-butyl-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]-4-(3-trimethoxysilylpropylamino)phenol

C27H41N3O8Si — CID 162419704

About 2-tert-butyl-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]-4-(3-trimethoxysilylpropylamino)phenol

2-tert-butyl-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]-4-(3-trimethoxysilylpropylamino)phenol (PubChem CID 162419704) has the molecular formula C27H41N3O8Si and a molecular weight of 563.72 g/mol. Its IUPAC name is 2-tert-butyl-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]-4-(3-trimethoxysilylpropylamino)phenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]-4-(3-trimethoxysilylpropylamino)phenol
• PubChem CID: 162419704
• Molecular Formula: C27H41N3O8Si
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.27
• IUPAC Name: 2-tert-butyl-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]-4-(3-trimethoxysilylpropylamino)phenol
• SMILES: COc1cccc(/C=N/OCCO/N=C/c2cc(NCCC[Si](OC)(OC)OC)cc(C(C)(C)C)c2O)c1O
• InChI: InChI=1S/C27H41N3O8Si/c1-27(2,3)23-17-22(28-12-9-15-39(34-5,35-6)36-7)16-21(25(23)31)19-30-38-14-13-37-29-18-20-10-8-11-24(33-4)26(20)32/h8,10-11,16-19,28,31-32H,9,12-15H2,1-7H3/b29-18+,30-19+
• InChIKey: DKXHDICXDLPRNP-ZZASANORSA-N
• XLogP: 4.49
• TPSA: 132.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]-4-(3-trimethoxysilylpropylamino)phenol?

The IUPAC name of 2-tert-butyl-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]-4-(3-trimethoxysilylpropylamino)phenol (CID 162419704) is 2-tert-butyl-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]-4-(3-trimethoxysilylpropylamino)phenol.

What is the SMILES notation for 2-tert-butyl-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]-4-(3-trimethoxysilylpropylamino)phenol?

The canonical SMILES for 2-tert-butyl-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]-4-(3-trimethoxysilylpropylamino)phenol is COc1cccc(/C=N/OCCO/N=C/c2cc(NCCC[Si](OC)(OC)OC)cc(C(C)(C)C)c2O)c1O.

What is the InChIKey of 2-tert-butyl-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]-4-(3-trimethoxysilylpropylamino)phenol?

The InChIKey is DKXHDICXDLPRNP-ZZASANORSA-N. The full InChI is InChI=1S/C27H41N3O8Si/c1-27(2,3)23-17-22(28-12-9-15-39(34-5,35-6)36-7)16-21(25(23)31)19-30-38-14-13-37-29-18-20-10-8-11-24(33-4)26(20)32/h8,10-11,16-19,28,31-32H,9,12-15H2,1-7H3/b29-18+,30-19+.

What are the key properties of 2-tert-butyl-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]-4-(3-trimethoxysilylpropylamino)phenol?

2-tert-butyl-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]-4-(3-trimethoxysilylpropylamino)phenol has a molecular weight of 563.72 g/mol, XLogP of 4.49, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]-4-(3-trimethoxysilylpropylamino)phenol is sourced from PubChem (CID 162419704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).