2-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H24BClO4 — CID 164521907

IUPAC2-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCOc1cc(Cl)c(C2CC2)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H24BClO4/c1-16(2)17(3,4)23-18(22-16)13-8-12(21-10-20-5)9-14(19)15(13)11-6-7-11/h8-9,11H,6-7,10H2,1-5H3
InChIKeyZHFNKPFAFPQIBL-UHFFFAOYSA-N
MW338.64 g/mol
LogP3.50
Rot. Bonds5

About 2-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 164521907) has the molecular formula C17H24BClO4 and a molecular weight of 338.64 g/mol. Its IUPAC name is 2-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID164521907
Molecular FormulaC17H24BClO4
Molecular Weight338.64 g/mol
Exact Mass338.15
IUPAC Name2-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOCOc1cc(Cl)c(C2CC2)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C17H24BClO4/c1-16(2)17(3,4)23-18(22-16)13-8-12(21-10-20-5)9-14(19)15(13)11-6-7-11/h8-9,11H,6-7,10H2,1-5H3
InChIKeyZHFNKPFAFPQIBL-UHFFFAOYSA-N
XLogP3.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.64
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 164521907) is 2-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COCOc1cc(Cl)c(C2CC2)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ZHFNKPFAFPQIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BClO4/c1-16(2)17(3,4)23-18(22-16)13-8-12(21-10-20-5)9-14(19)15(13)11-6-7-11/h8-9,11H,6-7,10H2,1-5H3.
What are the key properties of 2-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 338.64 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-cyclopropyl-5-(methoxymethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 164521907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).