2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-(4-methoxyphenyl)ethanone

C17H17BO4 — CID 158784243

IUPAC2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cc2ccc3c(c2)B(O)OCC3)cc1
InChIInChI=1S/C17H17BO4/c1-21-15-6-4-14(5-7-15)17(19)11-12-2-3-13-8-9-22-18(20)16(13)10-12/h2-7,10,20H,8-9,11H2,1H3
InChIKeyIRLXIJCTYZHLES-UHFFFAOYSA-N
MW296.13 g/mol
LogP1.38
Rot. Bonds4

About 2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-(4-methoxyphenyl)ethanone

2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-(4-methoxyphenyl)ethanone (PubChem CID 158784243) has the molecular formula C17H17BO4 and a molecular weight of 296.13 g/mol. Its IUPAC name is 2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-(4-methoxyphenyl)ethanone
PubChem CID158784243
Molecular FormulaC17H17BO4
Molecular Weight296.13 g/mol
Exact Mass296.12
IUPAC Name2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)Cc2ccc3c(c2)B(O)OCC3)cc1
InChIInChI=1S/C17H17BO4/c1-21-15-6-4-14(5-7-15)17(19)11-12-2-3-13-8-9-22-18(20)16(13)10-12/h2-7,10,20H,8-9,11H2,1H3
InChIKeyIRLXIJCTYZHLES-UHFFFAOYSA-N
XLogP1.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone
CID 158448054
1-(5,6-dimethyl-2-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone
CID 158338539
1-(4-fluoro-6-methyl-3-pyridinyl)-2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)ethanone
CID 158992983
1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine
CID 160565972
4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile
CID 58404092
1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 158530517
4-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 11673420
2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-(4-propan-2-yloxyphenyl)ethanone
CID 58404299
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 43338452
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
1-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)ethanone
CID 641829
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-(4-methoxyphenyl)ethanone (CID 158784243) is 2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-(4-methoxyphenyl)ethanone is COc1ccc(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-methoxyphenyl)ethanone?
The InChIKey is IRLXIJCTYZHLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BO4/c1-21-15-6-4-14(5-7-15)17(19)11-12-2-3-13-8-9-22-18(20)16(13)10-12/h2-7,10,20H,8-9,11H2,1H3.
What are the key properties of 2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-(4-methoxyphenyl)ethanone?
2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-(4-methoxyphenyl)ethanone has a molecular weight of 296.13 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-methoxyphenyl)ethanone is sourced from PubChem (CID 158784243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).