[4-(2,6-dichlorophenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxobutan-2-yl]boronic acid

C17H17BCl2O4 — CID 159782120

IUPAC[4-(2,6-dichlorophenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxobutan-2-yl]boronic acid
SMILESCc1cccc(CC(CC(=O)c2c(Cl)cccc2Cl)B(O)O)c1O
InChIInChI=1S/C17H17BCl2O4/c1-10-4-2-5-11(17(10)22)8-12(18(23)24)9-15(21)16-13(19)6-3-7-14(16)20/h2-7,12,22-24H,8-9H2,1H3
InChIKeyZSQUYRZBQMLARR-UHFFFAOYSA-N
MW367.04 g/mol
LogP3.67
Rot. Bonds6

About [4-(2,6-dichlorophenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxobutan-2-yl]boronic acid

[4-(2,6-dichlorophenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxobutan-2-yl]boronic acid (PubChem CID 159782120) has the molecular formula C17H17BCl2O4 and a molecular weight of 367.04 g/mol. Its IUPAC name is [4-(2,6-dichlorophenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxobutan-2-yl]boronic acid.

Molecular Properties

Compound Name[4-(2,6-dichlorophenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxobutan-2-yl]boronic acid
PubChem CID159782120
Molecular FormulaC17H17BCl2O4
Molecular Weight367.04 g/mol
Exact Mass366.06
IUPAC Name[4-(2,6-dichlorophenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxobutan-2-yl]boronic acid
SMILESCc1cccc(CC(CC(=O)c2c(Cl)cccc2Cl)B(O)O)c1O
InChIInChI=1S/C17H17BCl2O4/c1-10-4-2-5-11(17(10)22)8-12(18(23)24)9-15(21)16-13(19)6-3-7-14(16)20/h2-7,12,22-24H,8-9H2,1H3
InChIKeyZSQUYRZBQMLARR-UHFFFAOYSA-N
XLogP3.67
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.04
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(2,5-dihydroxyphenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxopentan-2-yl]boronic acid
CID 157338397
[1-(2-hydroxy-3-methylphenyl)-4-oxo-5-phenylmethoxypentan-2-yl]boronic acid
CID 157338398
[1-(2-hydroxy-3-methylphenyl)-4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-4-oxobutan-2-yl]boronic acid
CID 158740793
2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid
CID 170895438
(2R)-2-amino-3-(2-hydroxy-3-methylphenyl)propanoic acid
CID 67254356
ethyl 3-(2-hydroxy-3-methylphenyl)-2-methoxypropanoate
CID 69424943
1-(2,6-dichlorophenyl)-2-(2,5-dimethylphenyl)ethanone
CID 55224701
2-[2-chloro-3-[2-chloro-3-(2-hydroxy-3-methylphenyl)propyl]sulfanylpropyl]-6-methylphenol
CID 134811707
2-chloro-6-methylphenol;yttrium
CID 178141464
2-[(2-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 164967326
2-methyl-6-[2-(methylamino)propyl]phenol
CID 14265623
2-[[2-hydroxy-3-[(2-hydroxy-3-methylphenyl)methyl]phenyl]methyl]-6-methylphenol
CID 20768179

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dichlorophenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxobutan-2-yl]boronic acid?
The IUPAC name of [4-(2,6-dichlorophenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxobutan-2-yl]boronic acid (CID 159782120) is [4-(2,6-dichlorophenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxobutan-2-yl]boronic acid.
What is the SMILES notation for [4-(2,6-dichlorophenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxobutan-2-yl]boronic acid?
The canonical SMILES for [4-(2,6-dichlorophenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxobutan-2-yl]boronic acid is Cc1cccc(CC(CC(=O)c2c(Cl)cccc2Cl)B(O)O)c1O.
What is the InChIKey of [4-(2,6-dichlorophenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxobutan-2-yl]boronic acid?
The InChIKey is ZSQUYRZBQMLARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BCl2O4/c1-10-4-2-5-11(17(10)22)8-12(18(23)24)9-15(21)16-13(19)6-3-7-14(16)20/h2-7,12,22-24H,8-9H2,1H3.
What are the key properties of [4-(2,6-dichlorophenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxobutan-2-yl]boronic acid?
[4-(2,6-dichlorophenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxobutan-2-yl]boronic acid has a molecular weight of 367.04 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dichlorophenyl)-1-(2-hydroxy-3-methylphenyl)-4-oxobutan-2-yl]boronic acid is sourced from PubChem (CID 159782120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).