3-benzyl-5-methylbenzaldehyde;(3-formyl-5-methylphenyl)boronic acid

C23H23BO4 — CID 159498877

IUPAC3-benzyl-5-methylbenzaldehyde;(3-formyl-5-methylphenyl)boronic acid
SMILESCc1cc(C=O)cc(B(O)O)c1.Cc1cc(C=O)cc(Cc2ccccc2)c1
InChIInChI=1S/C15H14O.C8H9BO3/c1-12-7-14(10-15(8-12)11-16)9-13-5-3-2-4-6-13;1-6-2-7(5-10)4-8(3-6)9(11)12/h2-8,10-11H,9H2,1H3;2-5,11-12H,1H3
InChIKeyLZDAXHFNHVZKHR-UHFFFAOYSA-N
MW374.25 g/mol
LogP2.89
Rot. Bonds5

About 3-benzyl-5-methylbenzaldehyde;(3-formyl-5-methylphenyl)boronic acid

3-benzyl-5-methylbenzaldehyde;(3-formyl-5-methylphenyl)boronic acid (PubChem CID 159498877) has the molecular formula C23H23BO4 and a molecular weight of 374.25 g/mol. Its IUPAC name is 3-benzyl-5-methylbenzaldehyde;(3-formyl-5-methylphenyl)boronic acid.

Molecular Properties

Compound Name3-benzyl-5-methylbenzaldehyde;(3-formyl-5-methylphenyl)boronic acid
PubChem CID159498877
Molecular FormulaC23H23BO4
Molecular Weight374.25 g/mol
Exact Mass374.17
IUPAC Name3-benzyl-5-methylbenzaldehyde;(3-formyl-5-methylphenyl)boronic acid
SMILESCc1cc(C=O)cc(B(O)O)c1.Cc1cc(C=O)cc(Cc2ccccc2)c1
InChIInChI=1S/C15H14O.C8H9BO3/c1-12-7-14(10-15(8-12)11-16)9-13-5-3-2-4-6-13;1-6-2-7(5-10)4-8(3-6)9(11)12/h2-8,10-11H,9H2,1H3;2-5,11-12H,1H3
InChIKeyLZDAXHFNHVZKHR-UHFFFAOYSA-N
XLogP2.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde
CID 122475861
3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde
CID 122476121
3-methyl-5-(3,3,3-trifluoropropyl)benzaldehyde
CID 118581115
3-benzylbenzaldehyde;(3-benzylphenyl)methanol
CID 160613010
benzaldehyde;oxophosphane;1,3,5-trimethylbenzene
CID 174455120
[3-(aminomethyl)-5-methylphenyl]boronic acid
CID 86633649
3-[2-(3-ethyl-5-methylphenyl)ethenyl]-5-hydroxybenzaldehyde
CID 123674719
ethane;2-(3-formyl-5-methylphenyl)acetonitrile
CID 144685496
3-(ethoxymethyl)-5-methylbenzaldehyde
CID 144776473
3-[[2,5-bis(trifluoromethyl)phenyl]methyl]-5-methylbenzaldehyde
CID 122475736
[3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid
CID 146013977
5,11-dibenzyl-17,23,29-trimethylhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
CID 100998882

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methylbenzaldehyde;(3-formyl-5-methylphenyl)boronic acid?
The IUPAC name of 3-benzyl-5-methylbenzaldehyde;(3-formyl-5-methylphenyl)boronic acid (CID 159498877) is 3-benzyl-5-methylbenzaldehyde;(3-formyl-5-methylphenyl)boronic acid.
What is the SMILES notation for 3-benzyl-5-methylbenzaldehyde;(3-formyl-5-methylphenyl)boronic acid?
The canonical SMILES for 3-benzyl-5-methylbenzaldehyde;(3-formyl-5-methylphenyl)boronic acid is Cc1cc(C=O)cc(B(O)O)c1.Cc1cc(C=O)cc(Cc2ccccc2)c1.
What is the InChIKey of 3-benzyl-5-methylbenzaldehyde;(3-formyl-5-methylphenyl)boronic acid?
The InChIKey is LZDAXHFNHVZKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O.C8H9BO3/c1-12-7-14(10-15(8-12)11-16)9-13-5-3-2-4-6-13;1-6-2-7(5-10)4-8(3-6)9(11)12/h2-8,10-11H,9H2,1H3;2-5,11-12H,1H3.
What are the key properties of 3-benzyl-5-methylbenzaldehyde;(3-formyl-5-methylphenyl)boronic acid?
3-benzyl-5-methylbenzaldehyde;(3-formyl-5-methylphenyl)boronic acid has a molecular weight of 374.25 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methylbenzaldehyde;(3-formyl-5-methylphenyl)boronic acid is sourced from PubChem (CID 159498877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).