methyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate

C22H27NO3Si — CID 142421016

IUPACmethyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(N)c(C#Cc2ccc(O[Si](C)(C)C(C)(C)C)cc2)c1
InChIInChI=1S/C22H27NO3Si/c1-22(2,3)27(5,6)26-19-12-8-16(9-13-19)7-10-17-15-18(21(24)25-4)11-14-20(17)23/h8-9,11-15H,23H2,1-6H3
InChIKeyLBJBTOBVQZKOLP-UHFFFAOYSA-N
MW381.55 g/mol
LogP4.84
Rot. Bonds3

About methyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate

methyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate (PubChem CID 142421016) has the molecular formula C22H27NO3Si and a molecular weight of 381.55 g/mol. Its IUPAC name is methyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate
PubChem CID142421016
Molecular FormulaC22H27NO3Si
Molecular Weight381.55 g/mol
Exact Mass381.18
IUPAC Namemethyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(N)c(C#Cc2ccc(O[Si](C)(C)C(C)(C)C)cc2)c1
InChIInChI=1S/C22H27NO3Si/c1-22(2,3)27(5,6)26-19-12-8-16(9-13-19)7-10-17-15-18(21(24)25-4)11-14-20(17)23/h8-9,11-15H,23H2,1-6H3
InChIKeyLBJBTOBVQZKOLP-UHFFFAOYSA-N
XLogP4.84
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate
CID 138543131
tert-butyl-[4-[2-(3,4-dimethylphenyl)ethynyl]phenoxy]-dimethylsilane
CID 102148278
tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane
CID 101475074
methyl 4-[tert-butyl(dimethyl)silyl]oxy-3-phenoxybenzoate
CID 10760874
ethyl 4-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 11289003
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-methylbut-3-yn-2-ol
CID 139670556
methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-yn-1-one
CID 86037081
methyl 3-[2-[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]ethyl]-4-bromobenzoate
CID 140840729
methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate
CID 70838890

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate (CID 142421016) is methyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate is COC(=O)c1ccc(N)c(C#Cc2ccc(O[Si](C)(C)C(C)(C)C)cc2)c1.
What is the InChIKey of methyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate?
The InChIKey is LBJBTOBVQZKOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3Si/c1-22(2,3)27(5,6)26-19-12-8-16(9-13-19)7-10-17-15-18(21(24)25-4)11-14-20(17)23/h8-9,11-15H,23H2,1-6H3.
What are the key properties of methyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate?
methyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate has a molecular weight of 381.55 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethynyl]benzoate is sourced from PubChem (CID 142421016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).