methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate

C19H28O2Si — CID 162416896

IUPACmethyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate
SMILESCOC(=O)c1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C19H28O2Si/c1-14(2)22(15(3)4,16(5)6)13-12-17-8-10-18(11-9-17)19(20)21-7/h8-11,14-16H,1-7H3
InChIKeyBECCHSLFKJSMLK-UHFFFAOYSA-N
MW316.52 g/mol
LogP5.04
Rot. Bonds4

About methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate

methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate (PubChem CID 162416896) has the molecular formula C19H28O2Si and a molecular weight of 316.52 g/mol. Its IUPAC name is methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate
PubChem CID162416896
Molecular FormulaC19H28O2Si
Molecular Weight316.52 g/mol
Exact Mass316.19
IUPAC Namemethyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate
SMILESCOC(=O)c1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C19H28O2Si/c1-14(2)22(15(3)4,16(5)6)13-12-17-8-10-18(11-9-17)19(20)21-7/h8-11,14-16H,1-7H3
InChIKeyBECCHSLFKJSMLK-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.52
LogP ≤ 55.04
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'}

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Related Compounds

methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
tri(propan-2-yl)-[2-[4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]silane
CID 11657473
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-(4-methoxy-3-methylbut-1-ynyl)benzoate
CID 171072326
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903
methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis[2-tri(propan-2-yl)silylethynyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 137248087
methyl 4-ethynylbenzoate
CID 640163
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
chloroform;methyl 4-[2-[2,3-difluoro-4-[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 139125287
methyl 4-[2-[bis(furan-2-yl)-phenylsilyl]ethynyl]benzoate
CID 166636939

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate?
The IUPAC name of methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate (CID 162416896) is methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate?
The canonical SMILES for methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate is COC(=O)c1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1.
What is the InChIKey of methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate?
The InChIKey is BECCHSLFKJSMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2Si/c1-14(2)22(15(3)4,16(5)6)13-12-17-8-10-18(11-9-17)19(20)21-7/h8-11,14-16H,1-7H3.
What are the key properties of methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate?
methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate has a molecular weight of 316.52 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-tri(propan-2-yl)silylethynyl]benzoate is sourced from PubChem (CID 162416896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).