2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H23BClFO4 — CID 113443503

IUPAC2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(OCc2c(F)cccc2Cl)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H23BClFO4/c1-19(2)20(3,4)27-21(26-19)15-11-13(24-5)9-10-18(15)25-12-14-16(22)7-6-8-17(14)23/h6-11H,12H2,1-5H3
InChIKeyRBWXUDNLWNTLOW-UHFFFAOYSA-N
MW392.66 g/mol
LogP4.37
Rot. Bonds5

About 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 113443503) has the molecular formula C20H23BClFO4 and a molecular weight of 392.66 g/mol. Its IUPAC name is 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID113443503
Molecular FormulaC20H23BClFO4
Molecular Weight392.66 g/mol
Exact Mass392.14
IUPAC Name2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccc(OCc2c(F)cccc2Cl)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C20H23BClFO4/c1-19(2)20(3,4)27-21(26-19)15-11-13(24-5)9-10-18(15)25-12-14-16(22)7-6-8-17(14)23/h6-11H,12H2,1-5H3
InChIKeyRBWXUDNLWNTLOW-UHFFFAOYSA-N
XLogP4.37
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.66
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 113443503) is 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1ccc(OCc2c(F)cccc2Cl)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RBWXUDNLWNTLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BClFO4/c1-19(2)20(3,4)27-21(26-19)15-11-13(24-5)9-10-18(15)25-12-14-16(22)7-6-8-17(14)23/h6-11H,12H2,1-5H3.
What are the key properties of 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 392.66 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 113443503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).