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

C15H20BClO5 — CID 163246884

IUPAC[3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1C
InChIInChI=1S/C15H20BClO5/c1-9-11(17)7-10(8-12(9)20-13(18)19-6)16-21-14(2,3)15(4,5)22-16/h7-8H,1-6H3
InChIKeyPHSCIXRQXMMKHI-UHFFFAOYSA-N
MW326.59 g/mol
LogP3.09
Rot. Bonds2

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

[3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate (PubChem CID 163246884) has the molecular formula C15H20BClO5 and a molecular weight of 326.59 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.

Molecular Properties

Compound Name[3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate
PubChem CID163246884
Molecular FormulaC15H20BClO5
Molecular Weight326.59 g/mol
Exact Mass326.11
IUPAC Name[3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1C
InChIInChI=1S/C15H20BClO5/c1-9-11(17)7-10(8-12(9)20-13(18)19-6)16-21-14(2,3)15(4,5)22-16/h7-8H,1-6H3
InChIKeyPHSCIXRQXMMKHI-UHFFFAOYSA-N
XLogP3.09
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.59
LogP ≤ 53.09
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?
The IUPAC name of [3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate (CID 163246884) is [3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate.
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?
The canonical SMILES for [3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate is 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?
The InChIKey is PHSCIXRQXMMKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BClO5/c1-9-11(17)7-10(8-12(9)20-13(18)19-6)16-21-14(2,3)15(4,5)22-16/h7-8H,1-6H3.
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?
[3-chloro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] methyl carbonate has a molecular weight of 326.59 g/mol, XLogP of 3.09, 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 is sourced from PubChem (CID 163246884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).