[3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate;ethane

C17H26BClO5 — CID 163248016

IUPAC[3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate;ethane
SMILESCC.COC(=O)Oc1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1C
InChIInChI=1S/C15H20BClO5.C2H6/c1-9-11(17)7-10(8-12(9)20-13(18)19-6)16-21-14(2,3)15(4,5)22-16;1-2/h7-8H,1-6H3;1-2H3
InChIKeyWBHMVUMDDXGPMZ-UHFFFAOYSA-N
MW356.66 g/mol
LogP4.12
Rot. Bonds2

About [3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate;ethane

[3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate;ethane (PubChem CID 163248016) has the molecular formula C17H26BClO5 and a molecular weight of 356.66 g/mol. Its IUPAC name is [3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate;ethane.

Molecular Properties

Compound Name[3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate;ethane
PubChem CID163248016
Molecular FormulaC17H26BClO5
Molecular Weight356.66 g/mol
Exact Mass356.16
IUPAC Name[3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate;ethane
SMILESCC.COC(=O)Oc1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1C
InChIInChI=1S/C15H20BClO5.C2H6/c1-9-11(17)7-10(8-12(9)20-13(18)19-6)16-21-14(2,3)15(4,5)22-16;1-2/h7-8H,1-6H3;1-2H3
InChIKeyWBHMVUMDDXGPMZ-UHFFFAOYSA-N
XLogP4.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.66
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate;ethane?
The IUPAC name of [3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate;ethane (CID 163248016) is [3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate;ethane.
What is the SMILES notation for [3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate;ethane?
The canonical SMILES for [3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate;ethane is CC.COC(=O)Oc1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1C.
What is the InChIKey of [3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate;ethane?
The InChIKey is WBHMVUMDDXGPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BClO5.C2H6/c1-9-11(17)7-10(8-12(9)20-13(18)19-6)16-21-14(2,3)15(4,5)22-16;1-2/h7-8H,1-6H3;1-2H3.
What are the key properties of [3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate;ethane?
[3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate;ethane has a molecular weight of 356.66 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate;ethane is sourced from PubChem (CID 163248016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).