5-[2-chloro-4-(methoxymethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-1-ynyl-trimethylsilane

C22H34BClO4Si — CID 175991597

IUPAC5-[2-chloro-4-(methoxymethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-1-ynyl-trimethylsilane
SMILESCOCOc1cc(Cl)c(CCCC#C[Si](C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H34BClO4Si/c1-21(2)22(3,4)28-23(27-21)19-14-17(26-16-25-5)15-20(24)18(19)12-10-9-11-13-29(6,7)8/h14-15H,9-10,12,16H2,1-8H3
InChIKeyIBPVCDCKUDMEEU-UHFFFAOYSA-N
MW436.86 g/mol
LogP4.83
Rot. Bonds7

About 5-[2-chloro-4-(methoxymethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-1-ynyl-trimethylsilane

5-[2-chloro-4-(methoxymethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-1-ynyl-trimethylsilane (PubChem CID 175991597) has the molecular formula C22H34BClO4Si and a molecular weight of 436.86 g/mol. Its IUPAC name is 5-[2-chloro-4-(methoxymethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-1-ynyl-trimethylsilane.

Molecular Properties

Compound Name5-[2-chloro-4-(methoxymethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-1-ynyl-trimethylsilane
PubChem CID175991597
Molecular FormulaC22H34BClO4Si
Molecular Weight436.86 g/mol
Exact Mass436.20
IUPAC Name5-[2-chloro-4-(methoxymethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-1-ynyl-trimethylsilane
SMILESCOCOc1cc(Cl)c(CCCC#C[Si](C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H34BClO4Si/c1-21(2)22(3,4)28-23(27-21)19-14-17(26-16-25-5)15-20(24)18(19)12-10-9-11-13-29(6,7)8/h14-15H,9-10,12,16H2,1-8H3
InChIKeyIBPVCDCKUDMEEU-UHFFFAOYSA-N
XLogP4.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(methoxymethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-1-ynyl-trimethylsilane?
The IUPAC name of 5-[2-chloro-4-(methoxymethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-1-ynyl-trimethylsilane (CID 175991597) is 5-[2-chloro-4-(methoxymethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-1-ynyl-trimethylsilane.
What is the SMILES notation for 5-[2-chloro-4-(methoxymethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-1-ynyl-trimethylsilane?
The canonical SMILES for 5-[2-chloro-4-(methoxymethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-1-ynyl-trimethylsilane is COCOc1cc(Cl)c(CCCC#C[Si](C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 5-[2-chloro-4-(methoxymethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-1-ynyl-trimethylsilane?
The InChIKey is IBPVCDCKUDMEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BClO4Si/c1-21(2)22(3,4)28-23(27-21)19-14-17(26-16-25-5)15-20(24)18(19)12-10-9-11-13-29(6,7)8/h14-15H,9-10,12,16H2,1-8H3.
What are the key properties of 5-[2-chloro-4-(methoxymethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-1-ynyl-trimethylsilane?
5-[2-chloro-4-(methoxymethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-1-ynyl-trimethylsilane has a molecular weight of 436.86 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(methoxymethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pent-1-ynyl-trimethylsilane is sourced from PubChem (CID 175991597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).