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

C19H22BClO3 — CID 53406356

IUPAC2-(2-chloro-4-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESCC1CC(C)(C)OB(c2ccc(OCc3ccccc3)cc2Cl)O1
InChIInChI=1S/C19H22BClO3/c1-14-12-19(2,3)24-20(23-14)17-10-9-16(11-18(17)21)22-13-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3
InChIKeyNFQFGMCUMVWWLW-UHFFFAOYSA-N
MW344.65 g/mol
LogP4.22
Rot. Bonds4

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

2-(2-chloro-4-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane (PubChem CID 53406356) has the molecular formula C19H22BClO3 and a molecular weight of 344.65 g/mol. Its IUPAC name is 2-(2-chloro-4-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(2-chloro-4-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
PubChem CID53406356
Molecular FormulaC19H22BClO3
Molecular Weight344.65 g/mol
Exact Mass344.14
IUPAC Name2-(2-chloro-4-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESCC1CC(C)(C)OB(c2ccc(OCc3ccccc3)cc2Cl)O1
InChIInChI=1S/C19H22BClO3/c1-14-12-19(2,3)24-20(23-14)17-10-9-16(11-18(17)21)22-13-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3
InChIKeyNFQFGMCUMVWWLW-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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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-(2-chloro-4-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane (CID 53406356) is 2-(2-chloro-4-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(2-chloro-4-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-(2-chloro-4-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane is CC1CC(C)(C)OB(c2ccc(OCc3ccccc3)cc2Cl)O1.
What is the InChIKey of 2-(2-chloro-4-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
The InChIKey is NFQFGMCUMVWWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BClO3/c1-14-12-19(2,3)24-20(23-14)17-10-9-16(11-18(17)21)22-13-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 2-(2-chloro-4-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane?
2-(2-chloro-4-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 2-(2-chloro-4-phenylmethoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 53406356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).