2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H20BClO3 — CID 86681306

IUPAC2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(Oc3ccc(Cl)cc3)c2)OC1(C)C
InChIInChI=1S/C18H20BClO3/c1-17(2)18(3,4)23-19(22-17)13-6-5-7-16(12-13)21-15-10-8-14(20)9-11-15/h5-12H,1-4H3
InChIKeyJSMPNXZNOULERF-UHFFFAOYSA-N
MW330.62 g/mol
LogP4.43
Rot. Bonds3

About 2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 86681306) has the molecular formula C18H20BClO3 and a molecular weight of 330.62 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID86681306
Molecular FormulaC18H20BClO3
Molecular Weight330.62 g/mol
Exact Mass330.12
IUPAC Name2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc(Oc3ccc(Cl)cc3)c2)OC1(C)C
InChIInChI=1S/C18H20BClO3/c1-17(2)18(3,4)23-19(22-17)13-6-5-7-16(12-13)21-15-10-8-14(20)9-11-15/h5-12H,1-4H3
InChIKeyJSMPNXZNOULERF-UHFFFAOYSA-N
XLogP4.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.62
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 86681306) is 2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cccc(Oc3ccc(Cl)cc3)c2)OC1(C)C.
What is the InChIKey of 2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JSMPNXZNOULERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BClO3/c1-17(2)18(3,4)23-19(22-17)13-6-5-7-16(12-13)21-15-10-8-14(20)9-11-15/h5-12H,1-4H3.
What are the key properties of 2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 330.62 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 86681306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).