[2-chloro-5-[[(2R)-2-ethylhexyl]carbamoyl]phenyl]boronic acid

C15H23BClNO3 — CID 99738113

IUPAC[2-chloro-5-[[(2R)-2-ethylhexyl]carbamoyl]phenyl]boronic acid
SMILESCCCC[C@@H](CC)CNC(=O)c1ccc(Cl)c(B(O)O)c1
InChIInChI=1S/C15H23BClNO3/c1-3-5-6-11(4-2)10-18-15(19)12-7-8-14(17)13(9-12)16(20)21/h7-9,11,20-21H,3-6,10H2,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeyKZKJOHJZXYNIFD-LLVKDONJSA-N
MW311.62 g/mol
LogP1.97
Rot. Bonds8

About [2-chloro-5-[[(2R)-2-ethylhexyl]carbamoyl]phenyl]boronic acid

[2-chloro-5-[[(2R)-2-ethylhexyl]carbamoyl]phenyl]boronic acid (PubChem CID 99738113) has the molecular formula C15H23BClNO3 and a molecular weight of 311.62 g/mol. Its IUPAC name is [2-chloro-5-[[(2R)-2-ethylhexyl]carbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-chloro-5-[[(2R)-2-ethylhexyl]carbamoyl]phenyl]boronic acid
PubChem CID99738113
Molecular FormulaC15H23BClNO3
Molecular Weight311.62 g/mol
Exact Mass311.15
IUPAC Name[2-chloro-5-[[(2R)-2-ethylhexyl]carbamoyl]phenyl]boronic acid
SMILESCCCC[C@@H](CC)CNC(=O)c1ccc(Cl)c(B(O)O)c1
InChIInChI=1S/C15H23BClNO3/c1-3-5-6-11(4-2)10-18-15(19)12-7-8-14(17)13(9-12)16(20)21/h7-9,11,20-21H,3-6,10H2,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeyKZKJOHJZXYNIFD-LLVKDONJSA-N
XLogP1.97
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.62
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-chloro-N-(2-ethylhexyl)benzamide
CID 81307789
3-chloro-4-ethoxy-N-[(2R)-2-ethylhexyl]benzamide
CID 100546421
4-chloro-3-(dimethylsulfamoyl)-N-(2-ethylhexyl)benzamide
CID 55334750
N-[(2S)-2-ethylhexyl]-4-iodobenzamide
CID 95356323
5,6-dichloro-N-(2-ethylhexyl)pyridine-3-carboxamide
CID 55026773
4-butyl-N-(2-ethylhexyl)benzamide
CID 91723782
N-(2-ethylhexyl)-1,3-benzodioxole-5-carboxamide
CID 2915932
4-(2-ethylhexylcarbamoyl)pyridine-2-carboxylic acid
CID 103790246
4-(dimethylamino)-N-(2-ethylhexyl)benzamide
CID 60520434
3-bromo-N-(4-bromo-2-ethylbutyl)-4-chlorobenzamide
CID 107994072
3-ethoxy-N-(2-ethylhexyl)-4-methoxybenzamide
CID 134016715
N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide
CID 36616680

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[[(2R)-2-ethylhexyl]carbamoyl]phenyl]boronic acid?
The IUPAC name of [2-chloro-5-[[(2R)-2-ethylhexyl]carbamoyl]phenyl]boronic acid (CID 99738113) is [2-chloro-5-[[(2R)-2-ethylhexyl]carbamoyl]phenyl]boronic acid.
What is the SMILES notation for [2-chloro-5-[[(2R)-2-ethylhexyl]carbamoyl]phenyl]boronic acid?
The canonical SMILES for [2-chloro-5-[[(2R)-2-ethylhexyl]carbamoyl]phenyl]boronic acid is CCCC[C@@H](CC)CNC(=O)c1ccc(Cl)c(B(O)O)c1.
What is the InChIKey of [2-chloro-5-[[(2R)-2-ethylhexyl]carbamoyl]phenyl]boronic acid?
The InChIKey is KZKJOHJZXYNIFD-LLVKDONJSA-N. The full InChI is InChI=1S/C15H23BClNO3/c1-3-5-6-11(4-2)10-18-15(19)12-7-8-14(17)13(9-12)16(20)21/h7-9,11,20-21H,3-6,10H2,1-2H3,(H,18,19)/t11-/m1/s1.
What are the key properties of [2-chloro-5-[[(2R)-2-ethylhexyl]carbamoyl]phenyl]boronic acid?
[2-chloro-5-[[(2R)-2-ethylhexyl]carbamoyl]phenyl]boronic acid has a molecular weight of 311.62 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[[(2R)-2-ethylhexyl]carbamoyl]phenyl]boronic acid is sourced from PubChem (CID 99738113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).