methyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)ethynyl]benzoate

C21H24O2Si2 — CID 66560271

IUPACmethyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc3c(c2)[Si](C)(C)C[Si]3(C)C)cc1
InChIInChI=1S/C21H24O2Si2/c1-23-21(22)18-11-8-16(9-12-18)6-7-17-10-13-19-20(14-17)25(4,5)15-24(19,2)3/h8-14H,15H2,1-5H3
InChIKeyPBQVBPIGYLKUER-UHFFFAOYSA-N
MW364.59 g/mol
LogP3.26
Rot. Bonds1

About methyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)ethynyl]benzoate

methyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)ethynyl]benzoate (PubChem CID 66560271) has the molecular formula C21H24O2Si2 and a molecular weight of 364.59 g/mol. Its IUPAC name is methyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)ethynyl]benzoate
PubChem CID66560271
Molecular FormulaC21H24O2Si2
Molecular Weight364.59 g/mol
Exact Mass364.13
IUPAC Namemethyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc3c(c2)[Si](C)(C)C[Si]3(C)C)cc1
InChIInChI=1S/C21H24O2Si2/c1-23-21(22)18-11-8-16(9-12-18)6-7-17-10-13-19-20(14-17)25(4,5)15-24(19,2)3/h8-14H,15H2,1-5H3
InChIKeyPBQVBPIGYLKUER-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.59
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)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-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
4-[2-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)ethynyl]benzoic acid
CID 66560360
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate
CID 172869673
methyl 4-[4-[2-(9H-fluoren-3-yl)ethynyl]phenyl]benzoate
CID 18738100
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903
methyl 4-ethynylbenzoate
CID 640163

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)ethynyl]benzoate?
The IUPAC name of methyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)ethynyl]benzoate (CID 66560271) is methyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)ethynyl]benzoate is COC(=O)c1ccc(C#Cc2ccc3c(c2)[Si](C)(C)C[Si]3(C)C)cc1.
What is the InChIKey of methyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)ethynyl]benzoate?
The InChIKey is PBQVBPIGYLKUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2Si2/c1-23-21(22)18-11-8-16(9-12-18)6-7-17-10-13-19-20(14-17)25(4,5)15-24(19,2)3/h8-14H,15H2,1-5H3.
What are the key properties of methyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)ethynyl]benzoate?
methyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)ethynyl]benzoate has a molecular weight of 364.59 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)ethynyl]benzoate is sourced from PubChem (CID 66560271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).