1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone

C20H22BClO3 — CID 58373076

IUPAC1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
SMILESCCCc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3(C)C)c(Cl)c1
InChIInChI=1S/C20H22BClO3/c1-4-5-13-6-8-15(18(22)11-13)19(23)12-14-7-9-16-17(10-14)21(24)25-20(16,2)3/h6-11,24H,4-5,12H2,1-3H3
InChIKeyZEKSKSNDIBETOS-UHFFFAOYSA-N
MW356.66 g/mol
LogP3.67
Rot. Bonds5

About 1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone

1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone (PubChem CID 58373076) has the molecular formula C20H22BClO3 and a molecular weight of 356.66 g/mol. Its IUPAC name is 1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
PubChem CID58373076
Molecular FormulaC20H22BClO3
Molecular Weight356.66 g/mol
Exact Mass356.14
IUPAC Name1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone
SMILESCCCc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3(C)C)c(Cl)c1
InChIInChI=1S/C20H22BClO3/c1-4-5-13-6-8-15(18(22)11-13)19(23)12-14-7-9-16-17(10-14)21(24)25-20(16,2)3/h6-11,24H,4-5,12H2,1-3H3
InChIKeyZEKSKSNDIBETOS-UHFFFAOYSA-N
XLogP3.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.66
LogP ≤ 53.67
H-Bond Donors ≤ 51
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 1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The IUPAC name of 1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone (CID 58373076) is 1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone.
What is the SMILES notation for 1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The canonical SMILES for 1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone is CCCc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3(C)C)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
The InChIKey is ZEKSKSNDIBETOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BClO3/c1-4-5-13-6-8-15(18(22)11-13)19(23)12-14-7-9-16-17(10-14)21(24)25-20(16,2)3/h6-11,24H,4-5,12H2,1-3H3.
What are the key properties of 1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone?
1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone has a molecular weight of 356.66 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-propylphenyl)-2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)ethanone is sourced from PubChem (CID 58373076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).