2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H22BClO3 — CID 59846881

IUPAC2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Cl)c(OCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C19H22BClO3/c1-18(2)19(3,4)24-20(23-18)15-10-11-16(21)17(12-15)22-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKeyMSSXSDDDTOLIGK-UHFFFAOYSA-N
MW344.65 g/mol
LogP4.22
Rot. Bonds4

About 2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 59846881) has the molecular formula C19H22BClO3 and a molecular weight of 344.65 g/mol. Its IUPAC name is 2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID59846881
Molecular FormulaC19H22BClO3
Molecular Weight344.65 g/mol
Exact Mass344.14
IUPAC Name2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(Cl)c(OCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C19H22BClO3/c1-18(2)19(3,4)24-20(23-18)15-10-11-16(21)17(12-15)22-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKeyMSSXSDDDTOLIGK-UHFFFAOYSA-N
XLogP4.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.65
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163281441
2-[4-[(4-chloro-3-fluorophenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171772488
2-(5-tert-butyl-2-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895231
4,4,5,5-tetramethyl-2-[3-methyl-4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 123913213
2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 176548481
4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
CID 70958433
1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 155777364
2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890927
2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156594430

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 59846881) is 2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(Cl)c(OCc3ccccc3)c2)OC1(C)C.
What is the InChIKey of 2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is MSSXSDDDTOLIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BClO3/c1-18(2)19(3,4)24-20(23-18)15-10-11-16(21)17(12-15)22-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3.
What are the key properties of 2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 344.65 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 59846881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).