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

C20H23BClFO4 — CID 171772488

IUPAC2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1ccc(Cl)c(F)c1
InChIInChI=1S/C20H23BClFO4/c1-19(2)20(3,4)27-21(26-19)14-7-9-17(18(11-14)24-5)25-12-13-6-8-15(22)16(23)10-13/h6-11H,12H2,1-5H3
InChIKeyXRBIBTOQNFQYOY-UHFFFAOYSA-N
MW392.66 g/mol
LogP4.37
Rot. Bonds5

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

2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171772488) has the molecular formula C20H23BClFO4 and a molecular weight of 392.66 g/mol. Its IUPAC name is 2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171772488
Molecular FormulaC20H23BClFO4
Molecular Weight392.66 g/mol
Exact Mass392.14
IUPAC Name2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1ccc(Cl)c(F)c1
InChIInChI=1S/C20H23BClFO4/c1-19(2)20(3,4)27-21(26-19)14-7-9-17(18(11-14)24-5)25-12-13-6-8-15(22)16(23)10-13/h6-11H,12H2,1-5H3
InChIKeyXRBIBTOQNFQYOY-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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Related Compounds

2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171772584
2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163281441
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
2-[5-[(2-chloro-5-fluorophenoxy)methyl]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 114264310
[3-[(4-chloro-3-fluorophenyl)methoxy]-4-methoxyphenyl]methanol
CID 107882229
2-[3-(3-fluoropropoxy)-4-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 147796105
[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl hypofluorite
CID 145420344
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]benzonitrile
CID 113249372
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812
[2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]boronic acid
CID 107882716
[2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 107878670
[2-[(4-chloro-3-fluorophenyl)methoxy]-5-methoxyphenyl]methanol
CID 107882261

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171772488) is 2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XRBIBTOQNFQYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BClFO4/c1-19(2)20(3,4)27-21(26-19)14-7-9-17(18(11-14)24-5)25-12-13-6-8-15(22)16(23)10-13/h6-11H,12H2,1-5H3.
What are the key properties of 2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-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-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171772488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).