2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol

C37H49IO9Si — CID 158993539

IUPAC2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol
SMILESC#Cc1ccc(COC(CO)CO)cc1.C[Si](C)(C)C#Cc1ccc(COC(CO)CO)cc1.OCC(CO)OCc1ccc(I)cc1
InChIInChI=1S/C15H22O3Si.C12H14O3.C10H13IO3/c1-19(2,3)9-8-13-4-6-14(7-5-13)12-18-15(10-16)11-17;1-2-10-3-5-11(6-4-10)9-15-12(7-13)8-14;11-9-3-1-8(2-4-9)7-14-10(5-12)6-13/h4-7,15-17H,10-12H2,1-3H3;1,3-6,12-14H,7-9H2;1-4,10,12-13H,5-7H2
InChIKeyJQLOBBTZFWJICZ-UHFFFAOYSA-N
MW792.78 g/mol
LogP3.48
Rot. Bonds15

About 2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol

2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol (PubChem CID 158993539) has the molecular formula C37H49IO9Si and a molecular weight of 792.78 g/mol. Its IUPAC name is 2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol.

Molecular Properties

Compound Name2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol
PubChem CID158993539
Molecular FormulaC37H49IO9Si
Molecular Weight792.78 g/mol
Exact Mass792.22
IUPAC Name2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol
SMILESC#Cc1ccc(COC(CO)CO)cc1.C[Si](C)(C)C#Cc1ccc(COC(CO)CO)cc1.OCC(CO)OCc1ccc(I)cc1
InChIInChI=1S/C15H22O3Si.C12H14O3.C10H13IO3/c1-19(2,3)9-8-13-4-6-14(7-5-13)12-18-15(10-16)11-17;1-2-10-3-5-11(6-4-10)9-15-12(7-13)8-14;11-9-3-1-8(2-4-9)7-14-10(5-12)6-13/h4-7,15-17H,10-12H2,1-3H3;1,3-6,12-14H,7-9H2;1-4,10,12-13H,5-7H2
InChIKeyJQLOBBTZFWJICZ-UHFFFAOYSA-N
XLogP3.48
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.78
LogP ≤ 53.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dichloromethane;1,4-diethynylbenzene;1,4-diiodobenzene;ethynyl(trimethyl)silane;trimethyl-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]silane
CID 159842003
dipotassium;1-ethynyl-4-phenylmethoxybenzene;ethynyl(trimethyl)silane;hydride;1-iodo-4-phenylmethoxybenzene;methanol;oxido formate;trimethyl-[2-(4-phenylmethoxyphenyl)ethynyl]silane
CID 157475703
trimethyl-[2-[4-(phenoxymethyl)phenyl]ethynyl]silane
CID 134093066
ethane;ethynylbenzene;ethynyl(trimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane
CID 158335292
dipotassium;1-ethynyl-4-propylbenzene;hydride;methanol;oxido formate;trimethyl-[2-(4-propylphenyl)ethynyl]silane
CID 159779216
4-(2-trimethylsilylethynyl)phenol
CID 10750210
tert-butyl-[2-(4-ethynylphenyl)ethynyl]-dimethylsilane
CID 11447833
2-[4-(2-trimethylsilylethynyl)phenyl]acetic acid
CID 19957500
4-[2-[4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenol
CID 11843653
S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate
CID 10659177
ethane;ethynylbenzene;ethynyl(dimethyl)silane;iodobenzene;methane;bis(2-phenylethynylbenzene);trimethyl(2-phenylethynyl)silane
CID 158686247
dipotassium;hydride;methanol;methyl 3-(4-ethynylphenyl)propanoate;methyl 3-[4-(2-trimethylsilylethynyl)phenyl]propanoate;oxido formate
CID 159239477

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol?
The IUPAC name of 2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol (CID 158993539) is 2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol.
What is the SMILES notation for 2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol?
The canonical SMILES for 2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol is C#Cc1ccc(COC(CO)CO)cc1.C[Si](C)(C)C#Cc1ccc(COC(CO)CO)cc1.OCC(CO)OCc1ccc(I)cc1.
What is the InChIKey of 2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol?
The InChIKey is JQLOBBTZFWJICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3Si.C12H14O3.C10H13IO3/c1-19(2,3)9-8-13-4-6-14(7-5-13)12-18-15(10-16)11-17;1-2-10-3-5-11(6-4-10)9-15-12(7-13)8-14;11-9-3-1-8(2-4-9)7-14-10(5-12)6-13/h4-7,15-17H,10-12H2,1-3H3;1,3-6,12-14H,7-9H2;1-4,10,12-13H,5-7H2.
What are the key properties of 2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol?
2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol has a molecular weight of 792.78 g/mol, XLogP of 3.48, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethynylphenyl)methoxy]propane-1,3-diol;2-[(4-iodophenyl)methoxy]propane-1,3-diol;2-[[4-(2-trimethylsilylethynyl)phenyl]methoxy]propane-1,3-diol is sourced from PubChem (CID 158993539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).