methyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate

C22H21NO3Si — CID 140880344

IUPACmethyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2cccc3nc(C#C[Si](C)(C)C)ccc23)cc1
InChIInChI=1S/C22H21NO3Si/c1-25-22(24)16-8-11-18(12-9-16)26-21-7-5-6-20-19(21)13-10-17(23-20)14-15-27(2,3)4/h5-13H,1-4H3
InChIKeyBCIVACXHGMRZKO-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.04
Rot. Bonds3

About methyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate

methyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate (PubChem CID 140880344) has the molecular formula C22H21NO3Si and a molecular weight of 375.50 g/mol. Its IUPAC name is methyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate
PubChem CID140880344
Molecular FormulaC22H21NO3Si
Molecular Weight375.50 g/mol
Exact Mass375.13
IUPAC Namemethyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2cccc3nc(C#C[Si](C)(C)C)ccc23)cc1
InChIInChI=1S/C22H21NO3Si/c1-25-22(24)16-8-11-18(12-9-16)26-21-7-5-6-20-19(21)13-10-17(23-20)14-15-27(2,3)4/h5-13H,1-4H3
InChIKeyBCIVACXHGMRZKO-UHFFFAOYSA-N
XLogP5.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 145139279
CID 145139279
methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate
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methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
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methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
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methyl 4-(3-phenylquinoxalin-2-yl)oxybenzoate
CID 100921620
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
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anisole;methyl 4-methoxybenzoate
CID 158093995
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CID 91084435

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate?
The IUPAC name of methyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate (CID 140880344) is methyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate?
The canonical SMILES for methyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate is COC(=O)c1ccc(Oc2cccc3nc(C#C[Si](C)(C)C)ccc23)cc1.
What is the InChIKey of methyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate?
The InChIKey is BCIVACXHGMRZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3Si/c1-25-22(24)16-8-11-18(12-9-16)26-21-7-5-6-20-19(21)13-10-17(23-20)14-15-27(2,3)4/h5-13H,1-4H3.
What are the key properties of methyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate?
methyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate has a molecular weight of 375.50 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate is sourced from PubChem (CID 140880344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).