[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate

C25H30N2O3Si — CID 102025531

IUPAC[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(OC(=O)c3cc(N)cc(N)c3)cc2)cc1
InChIInChI=1S/C25H30N2O3Si/c1-25(2,3)31(4,5)30-23-12-8-18(9-13-23)17-6-10-22(11-7-17)29-24(28)19-14-20(26)16-21(27)15-19/h6-16H,26-27H2,1-5H3
InChIKeyLJGLJQILKNJIGB-UHFFFAOYSA-N
MW434.61 g/mol
LogP6.12
Rot. Bonds5

About [4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate

[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate (PubChem CID 102025531) has the molecular formula C25H30N2O3Si and a molecular weight of 434.61 g/mol. Its IUPAC name is [4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate.

Molecular Properties

Compound Name[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate
PubChem CID102025531
Molecular FormulaC25H30N2O3Si
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(OC(=O)c3cc(N)cc(N)c3)cc2)cc1
InChIInChI=1S/C25H30N2O3Si/c1-25(2,3)31(4,5)30-23-12-8-18(9-13-23)17-6-10-22(11-7-17)29-24(28)19-14-20(26)16-21(27)15-19/h6-16H,26-27H2,1-5H3
InChIKeyLJGLJQILKNJIGB-UHFFFAOYSA-N
XLogP6.12
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate?
The IUPAC name of [4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate (CID 102025531) is [4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate.
What is the SMILES notation for [4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate?
The canonical SMILES for [4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate is CC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(OC(=O)c3cc(N)cc(N)c3)cc2)cc1.
What is the InChIKey of [4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate?
The InChIKey is LJGLJQILKNJIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3Si/c1-25(2,3)31(4,5)30-23-12-8-18(9-13-23)17-6-10-22(11-7-17)29-24(28)19-14-20(26)16-21(27)15-19/h6-16H,26-27H2,1-5H3.
What are the key properties of [4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate?
[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate has a molecular weight of 434.61 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate is sourced from PubChem (CID 102025531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).