(6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane

C19H22BClO3 — CID 99865982

IUPAC(6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESC[C@H]1CC(C)(C)OB(c2cc(OCc3ccccc3)ccc2Cl)O1
InChIInChI=1S/C19H22BClO3/c1-14-12-19(2,3)24-20(23-14)17-11-16(9-10-18(17)21)22-13-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1
InChIKeyPGOSZLNBGWKARW-AWEZNQCLSA-N
MW344.65 g/mol
LogP4.22
Rot. Bonds4

About (6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane

(6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane (PubChem CID 99865982) has the molecular formula C19H22BClO3 and a molecular weight of 344.65 g/mol. Its IUPAC name is (6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name(6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
PubChem CID99865982
Molecular FormulaC19H22BClO3
Molecular Weight344.65 g/mol
Exact Mass344.14
IUPAC Name(6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESC[C@H]1CC(C)(C)OB(c2cc(OCc3ccccc3)ccc2Cl)O1
InChIInChI=1S/C19H22BClO3/c1-14-12-19(2,3)24-20(23-14)17-11-16(9-10-18(17)21)22-13-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1
InChIKeyPGOSZLNBGWKARW-AWEZNQCLSA-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'}

Analyze (6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chloro-4-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 53406356
(6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99866417
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
2-(2-chloro-4-phenylmethoxyphenyl)oxirane
CID 146020828
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
1-(2-chloro-5-phenylmethoxyphenyl)ethanol
CID 83988712
2'-methyl-6-phenylmethoxyspiro[1,2-dihydroindene-3,1'-cyclopropane]
CID 134164541
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
2,2-dimethyl-5-[[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168597904
3-chloro-2-methyl-5-phenylmethoxypyridine
CID 67611027
(2R)-2-methyl-8-phenylmethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 121271858
2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane
CID 142287000

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
The IUPAC name of (6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane (CID 99865982) is (6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for (6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
The canonical SMILES for (6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane is C[C@H]1CC(C)(C)OB(c2cc(OCc3ccccc3)ccc2Cl)O1.
What is the InChIKey of (6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
The InChIKey is PGOSZLNBGWKARW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22BClO3/c1-14-12-19(2,3)24-20(23-14)17-11-16(9-10-18(17)21)22-13-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1.
What are the key properties of (6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
(6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane 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 (6S)-2-(2-chloro-5-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 99865982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).