2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone

C20H23BO3 — CID 158448054

IUPAC2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone
SMILESCC(C)Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OCC3)cc1
InChIInChI=1S/C20H23BO3/c1-14(2)11-15-3-7-18(8-4-15)20(22)13-16-5-6-17-9-10-24-21(23)19(17)12-16/h3-8,12,14,23H,9-11,13H2,1-2H3
InChIKeyHDQAXAONMYWDJU-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.57
Rot. Bonds5

About 2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone

2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone (PubChem CID 158448054) has the molecular formula C20H23BO3 and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone
PubChem CID158448054
Molecular FormulaC20H23BO3
Molecular Weight322.21 g/mol
Exact Mass322.17
IUPAC Name2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone
SMILESCC(C)Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OCC3)cc1
InChIInChI=1S/C20H23BO3/c1-14(2)11-15-3-7-18(8-4-15)20(22)13-16-5-6-17-9-10-24-21(23)19(17)12-16/h3-8,12,14,23H,9-11,13H2,1-2H3
InChIKeyHDQAXAONMYWDJU-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.57
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 2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone?
The IUPAC name of 2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone (CID 158448054) is 2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone.
What is the SMILES notation for 2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone?
The canonical SMILES for 2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone is CC(C)Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OCC3)cc1.
What is the InChIKey of 2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone?
The InChIKey is HDQAXAONMYWDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BO3/c1-14(2)11-15-3-7-18(8-4-15)20(22)13-16-5-6-17-9-10-24-21(23)19(17)12-16/h3-8,12,14,23H,9-11,13H2,1-2H3.
What are the key properties of 2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone?
2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone has a molecular weight of 322.21 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone is sourced from PubChem (CID 158448054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).