[2-formyl-5-[4-(2-methylpropyl)phenyl]phenyl]boronic acid

C17H19BO3 — CID 170616315

IUPAC[2-formyl-5-[4-(2-methylpropyl)phenyl]phenyl]boronic acid
SMILESCC(C)Cc1ccc(-c2ccc(C=O)c(B(O)O)c2)cc1
InChIInChI=1S/C17H19BO3/c1-12(2)9-13-3-5-14(6-4-13)15-7-8-16(11-19)17(10-15)18(20)21/h3-8,10-12,20-21H,9H2,1-2H3
InChIKeyJRMDDFNHSUGULR-UHFFFAOYSA-N
MW282.15 g/mol
LogP2.04
Rot. Bonds5

About [2-formyl-5-[4-(2-methylpropyl)phenyl]phenyl]boronic acid

[2-formyl-5-[4-(2-methylpropyl)phenyl]phenyl]boronic acid (PubChem CID 170616315) has the molecular formula C17H19BO3 and a molecular weight of 282.15 g/mol. Its IUPAC name is [2-formyl-5-[4-(2-methylpropyl)phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-formyl-5-[4-(2-methylpropyl)phenyl]phenyl]boronic acid
PubChem CID170616315
Molecular FormulaC17H19BO3
Molecular Weight282.15 g/mol
Exact Mass282.14
IUPAC Name[2-formyl-5-[4-(2-methylpropyl)phenyl]phenyl]boronic acid
SMILESCC(C)Cc1ccc(-c2ccc(C=O)c(B(O)O)c2)cc1
InChIInChI=1S/C17H19BO3/c1-12(2)9-13-3-5-14(6-4-13)15-7-8-16(11-19)17(10-15)18(20)21/h3-8,10-12,20-21H,9H2,1-2H3
InChIKeyJRMDDFNHSUGULR-UHFFFAOYSA-N
XLogP2.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-formyl-5-phenylphenyl)boronic acid
CID 170987135
3-methyl-5-[4-(2-methylpropyl)phenyl]benzaldehyde
CID 172652242
2-fluoro-5-[4-(2-methylpropyl)phenyl]benzoic acid
CID 63423882
1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde
CID 43324213
5-[4-(2-methylpropyl)phenyl]-2-(trifluoromethyl)benzoic acid
CID 172652338
4-methyl-3-[4-(2-methylpropyl)phenyl]benzaldehyde
CID 105409668
[2-methyl-4-[4-(2-methylpropyl)phenyl]phenyl]methanol
CID 172652299
5-fluoro-2-[4-(2-methylpropyl)phenyl]benzoic acid
CID 63423881
1-methyl-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carbaldehyde
CID 84761443
formic acid;2-methylpropylbenzene
CID 162001374
2,2-difluoro-2-[4-(2-methylpropyl)phenyl]acetaldehyde
CID 105465847
3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde
CID 63566440

Frequently Asked Questions

What is the IUPAC name of [2-formyl-5-[4-(2-methylpropyl)phenyl]phenyl]boronic acid?
The IUPAC name of [2-formyl-5-[4-(2-methylpropyl)phenyl]phenyl]boronic acid (CID 170616315) is [2-formyl-5-[4-(2-methylpropyl)phenyl]phenyl]boronic acid.
What is the SMILES notation for [2-formyl-5-[4-(2-methylpropyl)phenyl]phenyl]boronic acid?
The canonical SMILES for [2-formyl-5-[4-(2-methylpropyl)phenyl]phenyl]boronic acid is CC(C)Cc1ccc(-c2ccc(C=O)c(B(O)O)c2)cc1.
What is the InChIKey of [2-formyl-5-[4-(2-methylpropyl)phenyl]phenyl]boronic acid?
The InChIKey is JRMDDFNHSUGULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BO3/c1-12(2)9-13-3-5-14(6-4-13)15-7-8-16(11-19)17(10-15)18(20)21/h3-8,10-12,20-21H,9H2,1-2H3.
What are the key properties of [2-formyl-5-[4-(2-methylpropyl)phenyl]phenyl]boronic acid?
[2-formyl-5-[4-(2-methylpropyl)phenyl]phenyl]boronic acid has a molecular weight of 282.15 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-5-[4-(2-methylpropyl)phenyl]phenyl]boronic acid is sourced from PubChem (CID 170616315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).