[2-chloro-3-[(E)-2-[5-[[(2-methyl-5-oxohexyl)amino]methyl]-2-(trifluoromethyl)phenyl]ethenyl]phenyl]boronic acid

C23H26BClF3NO3 — CID 174029130

IUPAC[2-chloro-3-[(E)-2-[5-[[(2-methyl-5-oxohexyl)amino]methyl]-2-(trifluoromethyl)phenyl]ethenyl]phenyl]boronic acid
SMILESCC(=O)CCC(C)CNCc1ccc(C(F)(F)F)c(/C=C/c2cccc(B(O)O)c2Cl)c1
InChIInChI=1S/C23H26BClF3NO3/c1-15(6-7-16(2)30)13-29-14-17-8-11-20(23(26,27)28)19(12-17)10-9-18-4-3-5-21(22(18)25)24(31)32/h3-5,8-12,15,29,31-32H,6-7,13-14H2,1-2H3/b10-9+
InChIKeyVQFXCAJWXDCWHW-MDZDMXLPSA-N
MW467.72 g/mol
LogP4.30
Rot. Bonds10

About [2-chloro-3-[(E)-2-[5-[[(2-methyl-5-oxohexyl)amino]methyl]-2-(trifluoromethyl)phenyl]ethenyl]phenyl]boronic acid

[2-chloro-3-[(E)-2-[5-[[(2-methyl-5-oxohexyl)amino]methyl]-2-(trifluoromethyl)phenyl]ethenyl]phenyl]boronic acid (PubChem CID 174029130) has the molecular formula C23H26BClF3NO3 and a molecular weight of 467.72 g/mol. Its IUPAC name is [2-chloro-3-[(E)-2-[5-[[(2-methyl-5-oxohexyl)amino]methyl]-2-(trifluoromethyl)phenyl]ethenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-chloro-3-[(E)-2-[5-[[(2-methyl-5-oxohexyl)amino]methyl]-2-(trifluoromethyl)phenyl]ethenyl]phenyl]boronic acid
PubChem CID174029130
Molecular FormulaC23H26BClF3NO3
Molecular Weight467.72 g/mol
Exact Mass467.16
IUPAC Name[2-chloro-3-[(E)-2-[5-[[(2-methyl-5-oxohexyl)amino]methyl]-2-(trifluoromethyl)phenyl]ethenyl]phenyl]boronic acid
SMILESCC(=O)CCC(C)CNCc1ccc(C(F)(F)F)c(/C=C/c2cccc(B(O)O)c2Cl)c1
InChIInChI=1S/C23H26BClF3NO3/c1-15(6-7-16(2)30)13-29-14-17-8-11-20(23(26,27)28)19(12-17)10-9-18-4-3-5-21(22(18)25)24(31)32/h3-5,8-12,15,29,31-32H,6-7,13-14H2,1-2H3/b10-9+
InChIKeyVQFXCAJWXDCWHW-MDZDMXLPSA-N
XLogP4.30
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.72
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2,6-dimethylphenyl]methylamino]propanoic acid
CID 58374465
3-[[5-[(2S)-2-(4-chloro-3,5-dimethylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methylamino]propanoic acid
CID 58374481
2-[3-[2-[[(3-Cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoyl chloride
CID 87072277
N-[[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]cyclopropanecarboxamide
CID 134217718
N-[[4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-3,3,3-trifluoropropanamide
CID 134217806
N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 134217880
N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]cyclopropanecarboxamide
CID 134221950
N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2,2-dimethylpropanamide
CID 134222023
N-[[4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
CID 134225427
N-[[2-chloro-4-[(E)-3-(3,4-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]cyclopropanecarboxamide
CID 144496868
N-[[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-3,3,3-trifluoropropanamide
CID 144653260
(5S)-6-[[3-[(E)-2-(3-bromo-2-chlorophenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-5-methylhexan-2-one
CID 167247646

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[(E)-2-[5-[[(2-methyl-5-oxohexyl)amino]methyl]-2-(trifluoromethyl)phenyl]ethenyl]phenyl]boronic acid?
The IUPAC name of [2-chloro-3-[(E)-2-[5-[[(2-methyl-5-oxohexyl)amino]methyl]-2-(trifluoromethyl)phenyl]ethenyl]phenyl]boronic acid (CID 174029130) is [2-chloro-3-[(E)-2-[5-[[(2-methyl-5-oxohexyl)amino]methyl]-2-(trifluoromethyl)phenyl]ethenyl]phenyl]boronic acid.
What is the SMILES notation for [2-chloro-3-[(E)-2-[5-[[(2-methyl-5-oxohexyl)amino]methyl]-2-(trifluoromethyl)phenyl]ethenyl]phenyl]boronic acid?
The canonical SMILES for [2-chloro-3-[(E)-2-[5-[[(2-methyl-5-oxohexyl)amino]methyl]-2-(trifluoromethyl)phenyl]ethenyl]phenyl]boronic acid is CC(=O)CCC(C)CNCc1ccc(C(F)(F)F)c(/C=C/c2cccc(B(O)O)c2Cl)c1.
What is the InChIKey of [2-chloro-3-[(E)-2-[5-[[(2-methyl-5-oxohexyl)amino]methyl]-2-(trifluoromethyl)phenyl]ethenyl]phenyl]boronic acid?
The InChIKey is VQFXCAJWXDCWHW-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H26BClF3NO3/c1-15(6-7-16(2)30)13-29-14-17-8-11-20(23(26,27)28)19(12-17)10-9-18-4-3-5-21(22(18)25)24(31)32/h3-5,8-12,15,29,31-32H,6-7,13-14H2,1-2H3/b10-9+.
What are the key properties of [2-chloro-3-[(E)-2-[5-[[(2-methyl-5-oxohexyl)amino]methyl]-2-(trifluoromethyl)phenyl]ethenyl]phenyl]boronic acid?
[2-chloro-3-[(E)-2-[5-[[(2-methyl-5-oxohexyl)amino]methyl]-2-(trifluoromethyl)phenyl]ethenyl]phenyl]boronic acid has a molecular weight of 467.72 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-[(E)-2-[5-[[(2-methyl-5-oxohexyl)amino]methyl]-2-(trifluoromethyl)phenyl]ethenyl]phenyl]boronic acid is sourced from PubChem (CID 174029130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).