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

C25H30N2O4Si — CID 102041833

IUPAC[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]phenyl] 3,5-diaminobenzoate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(Oc2ccc(OC(=O)c3cc(N)cc(N)c3)cc2)cc1
InChIInChI=1S/C25H30N2O4Si/c1-25(2,3)32(4,5)31-23-12-10-21(11-13-23)29-20-6-8-22(9-7-20)30-24(28)17-14-18(26)16-19(27)15-17/h6-16H,26-27H2,1-5H3
InChIKeyQGMVTCZDXDOFEM-UHFFFAOYSA-N
MW450.61 g/mol
LogP6.25
Rot. Bonds6

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

[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]phenyl] 3,5-diaminobenzoate (PubChem CID 102041833) has the molecular formula C25H30N2O4Si and a molecular weight of 450.61 g/mol. Its IUPAC name is [4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]phenyl] 3,5-diaminobenzoate.

Molecular Properties

Compound Name[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]phenyl] 3,5-diaminobenzoate
PubChem CID102041833
Molecular FormulaC25H30N2O4Si
Molecular Weight450.61 g/mol
Exact Mass450.20
IUPAC Name[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]phenyl] 3,5-diaminobenzoate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(Oc2ccc(OC(=O)c3cc(N)cc(N)c3)cc2)cc1
InChIInChI=1S/C25H30N2O4Si/c1-25(2,3)32(4,5)31-23-12-10-21(11-13-23)29-20-6-8-22(9-7-20)30-24(28)17-14-18(26)16-19(27)15-17/h6-16H,26-27H2,1-5H3
InChIKeyQGMVTCZDXDOFEM-UHFFFAOYSA-N
XLogP6.25
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate
CID 102025531
(4-methoxyphenyl) 3,5-diaminobenzoate
CID 12995562
ethyl 4-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 11289003
[4-(aminomethyl)phenyl] 3,5-diaminobenzoate
CID 174436412
diphenyl 5-aminobenzene-1,3-dicarboxylate
CID 67545316
(Z)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]but-2-enoic acid
CID 132820359
[4-[tert-butyl(dimethyl)silyl]oxyphenyl] N-ethylcarbamate
CID 69186234
[4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline
CID 167612006
1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-yn-1-one
CID 86037081
4-[4-bis[4-(4-aminophenoxy)phenyl]phosphorylphenoxy]aniline;4-[3,5-bis(4-aminophenyl)phenyl]aniline;4-[4-bis[4-(2,4-diaminophenoxy)phenyl]phosphorylphenoxy]benzene-1,3-diamine;[4-(3,5-diaminobenzoyl)oxyphenyl] 3,5-diaminobenzoate
CID 159925559
3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid
CID 139816364
methyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate
CID 142421016

Frequently Asked Questions

What is the IUPAC name of [4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]phenyl] 3,5-diaminobenzoate?
The IUPAC name of [4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]phenyl] 3,5-diaminobenzoate (CID 102041833) is [4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]phenyl] 3,5-diaminobenzoate.
What is the SMILES notation for [4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]phenyl] 3,5-diaminobenzoate?
The canonical SMILES for [4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]phenyl] 3,5-diaminobenzoate is CC(C)(C)[Si](C)(C)Oc1ccc(Oc2ccc(OC(=O)c3cc(N)cc(N)c3)cc2)cc1.
What is the InChIKey of [4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]phenyl] 3,5-diaminobenzoate?
The InChIKey is QGMVTCZDXDOFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4Si/c1-25(2,3)32(4,5)31-23-12-10-21(11-13-23)29-20-6-8-22(9-7-20)30-24(28)17-14-18(26)16-19(27)15-17/h6-16H,26-27H2,1-5H3.
What are the key properties of [4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]phenyl] 3,5-diaminobenzoate?
[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]phenyl] 3,5-diaminobenzoate has a molecular weight of 450.61 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]phenyl] 3,5-diaminobenzoate is sourced from PubChem (CID 102041833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).