1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone

C16H14BClO3 — CID 158530517

IUPAC1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
SMILESCc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3)cc1Cl
InChIInChI=1S/C16H14BClO3/c1-10-2-4-12(8-15(10)18)16(19)7-11-3-5-13-9-21-17(20)14(13)6-11/h2-6,8,20H,7,9H2,1H3
InChIKeyPEMQQEHZBMBONB-UHFFFAOYSA-N
MW300.55 g/mol
LogP2.29
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone

1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone (PubChem CID 158530517) has the molecular formula C16H14BClO3 and a molecular weight of 300.55 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
PubChem CID158530517
Molecular FormulaC16H14BClO3
Molecular Weight300.55 g/mol
Exact Mass300.07
IUPAC Name1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
SMILESCc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3)cc1Cl
InChIInChI=1S/C16H14BClO3/c1-10-2-4-12(8-15(10)18)16(19)7-11-3-5-13-9-21-17(20)14(13)6-11/h2-6,8,20H,7,9H2,1H3
InChIKeyPEMQQEHZBMBONB-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.55
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile
CID 58404092
1-(2-chloro-4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58373122
4-fluorobenzoic acid;1-(4-fluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone;1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 159581465
1-(2,6-difluorophenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 58404253
1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)ethanone
CID 63194906
3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-phenylpropan-1-one
CID 57387598
1-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)ethanone
CID 63528907
2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-(4-methoxyphenyl)ethanone
CID 158784243
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one
CID 148831057
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one
CID 147159189
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-propyltriazol-4-yl)ethanone
CID 160775098
2-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-1-[4-(2-methylpropyl)phenyl]ethanone
CID 158448054

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone (CID 158530517) is 1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone is Cc1ccc(C(=O)Cc2ccc3c(c2)B(O)OC3)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone?
The InChIKey is PEMQQEHZBMBONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BClO3/c1-10-2-4-12(8-15(10)18)16(19)7-11-3-5-13-9-21-17(20)14(13)6-11/h2-6,8,20H,7,9H2,1H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone?
1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone has a molecular weight of 300.55 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone is sourced from PubChem (CID 158530517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).