3-[2-amino-4-[tert-butyl(diphenyl)silyl]oxy-5-methoxybenzoyl]benzonitrile

C31H30N2O3Si — CID 69154851

IUPAC3-[2-amino-4-[tert-butyl(diphenyl)silyl]oxy-5-methoxybenzoyl]benzonitrile
SMILESCOc1cc(C(=O)c2cccc(C#N)c2)c(N)cc1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H30N2O3Si/c1-31(2,3)37(24-14-7-5-8-15-24,25-16-9-6-10-17-25)36-29-20-27(33)26(19-28(29)35-4)30(34)23-13-11-12-22(18-23)21-32/h5-20H,33H2,1-4H3
InChIKeyJFNJINRKGXBBJD-UHFFFAOYSA-N
MW506.68 g/mol
LogP5.32
Rot. Bonds7

About 3-[2-amino-4-[tert-butyl(diphenyl)silyl]oxy-5-methoxybenzoyl]benzonitrile

3-[2-amino-4-[tert-butyl(diphenyl)silyl]oxy-5-methoxybenzoyl]benzonitrile (PubChem CID 69154851) has the molecular formula C31H30N2O3Si and a molecular weight of 506.68 g/mol. Its IUPAC name is 3-[2-amino-4-[tert-butyl(diphenyl)silyl]oxy-5-methoxybenzoyl]benzonitrile.

Molecular Properties

Compound Name3-[2-amino-4-[tert-butyl(diphenyl)silyl]oxy-5-methoxybenzoyl]benzonitrile
PubChem CID69154851
Molecular FormulaC31H30N2O3Si
Molecular Weight506.68 g/mol
Exact Mass506.20
IUPAC Name3-[2-amino-4-[tert-butyl(diphenyl)silyl]oxy-5-methoxybenzoyl]benzonitrile
SMILESCOc1cc(C(=O)c2cccc(C#N)c2)c(N)cc1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H30N2O3Si/c1-31(2,3)37(24-14-7-5-8-15-24,25-16-9-6-10-17-25)36-29-20-27(33)26(19-28(29)35-4)30(34)23-13-11-12-22(18-23)21-32/h5-20H,33H2,1-4H3
InChIKeyJFNJINRKGXBBJD-UHFFFAOYSA-N
XLogP5.32
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[2-amino-5-[tert-butyl(diphenyl)silyl]oxy-4-methoxyphenyl]formamide
CID 58622914
3-(2-amino-5-bromobenzoyl)benzonitrile
CID 23078646
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-methoxynaphthalene-2-carboxylate
CID 140692804
4-[tert-butyl(diphenyl)silyl]oxy-3-methoxybenzaldehyde
CID 11395179
3-cyanobenzoic acid;silver
CID 88821173
3-[(Z)-1,2-bis(2-methoxyphenyl)ethenyl]benzonitrile
CID 121493676
3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 110818196
N-[5-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-nitrophenyl]formamide
CID 58622923
(2-amino-4,5-dimethoxyphenyl)-(4-hydroxy-3,5-dimethoxyphenyl)methanone
CID 22097609
tert-butyl-[(6-methoxy-3H-benzimidazol-5-yl)oxy]-diphenylsilane
CID 57431359
(2-benzoyl-4,5-dimethoxyphenyl) benzoate
CID 141249986

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-[tert-butyl(diphenyl)silyl]oxy-5-methoxybenzoyl]benzonitrile?
The IUPAC name of 3-[2-amino-4-[tert-butyl(diphenyl)silyl]oxy-5-methoxybenzoyl]benzonitrile (CID 69154851) is 3-[2-amino-4-[tert-butyl(diphenyl)silyl]oxy-5-methoxybenzoyl]benzonitrile.
What is the SMILES notation for 3-[2-amino-4-[tert-butyl(diphenyl)silyl]oxy-5-methoxybenzoyl]benzonitrile?
The canonical SMILES for 3-[2-amino-4-[tert-butyl(diphenyl)silyl]oxy-5-methoxybenzoyl]benzonitrile is COc1cc(C(=O)c2cccc(C#N)c2)c(N)cc1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 3-[2-amino-4-[tert-butyl(diphenyl)silyl]oxy-5-methoxybenzoyl]benzonitrile?
The InChIKey is JFNJINRKGXBBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O3Si/c1-31(2,3)37(24-14-7-5-8-15-24,25-16-9-6-10-17-25)36-29-20-27(33)26(19-28(29)35-4)30(34)23-13-11-12-22(18-23)21-32/h5-20H,33H2,1-4H3.
What are the key properties of 3-[2-amino-4-[tert-butyl(diphenyl)silyl]oxy-5-methoxybenzoyl]benzonitrile?
3-[2-amino-4-[tert-butyl(diphenyl)silyl]oxy-5-methoxybenzoyl]benzonitrile has a molecular weight of 506.68 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-[tert-butyl(diphenyl)silyl]oxy-5-methoxybenzoyl]benzonitrile is sourced from PubChem (CID 69154851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).