methyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate

C28H31NO3Si2 — CID 101224817

IUPACmethyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate
SMILESCOC(=O)c1ccc(C#C[Si](C)(C)C)cc1C#Cc1cc(C#C[Si](C)(C)C)ccc1NC(C)=O
InChIInChI=1S/C28H31NO3Si2/c1-21(30)29-27-14-10-23(16-18-34(6,7)8)20-25(27)12-11-24-19-22(15-17-33(3,4)5)9-13-26(24)28(31)32-2/h9-10,13-14,19-20H,1-8H3,(H,29,30)
InChIKeyZDIUIWWKPOOWCW-UHFFFAOYSA-N
MW485.73 g/mol
LogP5.29
Rot. Bonds2

About methyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate

methyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate (PubChem CID 101224817) has the molecular formula C28H31NO3Si2 and a molecular weight of 485.73 g/mol. Its IUPAC name is methyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate
PubChem CID101224817
Molecular FormulaC28H31NO3Si2
Molecular Weight485.73 g/mol
Exact Mass485.18
IUPAC Namemethyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate
SMILESCOC(=O)c1ccc(C#C[Si](C)(C)C)cc1C#Cc1cc(C#C[Si](C)(C)C)ccc1NC(C)=O
InChIInChI=1S/C28H31NO3Si2/c1-21(30)29-27-14-10-23(16-18-34(6,7)8)20-25(27)12-11-24-19-22(15-17-33(3,4)5)9-13-26(24)28(31)32-2/h9-10,13-14,19-20H,1-8H3,(H,29,30)
InChIKeyZDIUIWWKPOOWCW-UHFFFAOYSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.73
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate with MolForge

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Related Compounds

methyl 2-hydroxy-5-(2-trimethylsilylethynyl)benzoate
CID 19423395
[4-acetamido-3-(2-trimethylsilylethynyl)phenyl] trifluoromethanesulfonate
CID 135051784
N-[4-acetyl-2-(2-trimethylsilylethynyl)phenyl]acetamide
CID 141342772
1-[2-methoxy-5-(2-trimethylsilylethynyl)phenyl]ethanone
CID 70149856
methyl 4-amino-2-methoxy-5-(2-trimethylsilylethynyl)benzoate
CID 141367540
methyl 2-[2-[4-[[di(propan-2-yl)amino]diazenyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate
CID 22456498
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
dimethyl 4-acetamidobenzene-1,3-dicarboxylate
CID 2802943
methyl 4-acetamido-5-chloro-2-hydroxy-3-(2-trimethylsilylethynyl)benzoate
CID 19379151
methyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate
CID 140966195
methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate
CID 71490434

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate?
The IUPAC name of methyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate (CID 101224817) is methyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate.
What is the SMILES notation for methyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate?
The canonical SMILES for methyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate is COC(=O)c1ccc(C#C[Si](C)(C)C)cc1C#Cc1cc(C#C[Si](C)(C)C)ccc1NC(C)=O.
What is the InChIKey of methyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate?
The InChIKey is ZDIUIWWKPOOWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3Si2/c1-21(30)29-27-14-10-23(16-18-34(6,7)8)20-25(27)12-11-24-19-22(15-17-33(3,4)5)9-13-26(24)28(31)32-2/h9-10,13-14,19-20H,1-8H3,(H,29,30).
What are the key properties of methyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate?
methyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate has a molecular weight of 485.73 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate is sourced from PubChem (CID 101224817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).