4-(2,5-dimethylphenyl)benzaldehyde;(4-formylphenyl)boronic acid;1,2,4-trimethylbenzene

C31H33BO4 — CID 159864555

IUPAC4-(2,5-dimethylphenyl)benzaldehyde;(4-formylphenyl)boronic acid;1,2,4-trimethylbenzene
SMILESCc1ccc(C)c(-c2ccc(C=O)cc2)c1.Cc1ccc(C)c(C)c1.O=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C15H14O.C9H12.C7H7BO3/c1-11-3-4-12(2)15(9-11)14-7-5-13(10-16)6-8-14;1-7-4-5-8(2)9(3)6-7;9-5-6-1-3-7(4-2-6)8(10)11/h3-10H,1-2H3;4-6H,1-3H3;1-5,10-11H
InChIKeyNROKFXXHLZEKCW-UHFFFAOYSA-N
MW480.41 g/mol
LogP5.57
Rot. Bonds4

About 4-(2,5-dimethylphenyl)benzaldehyde;(4-formylphenyl)boronic acid;1,2,4-trimethylbenzene

4-(2,5-dimethylphenyl)benzaldehyde;(4-formylphenyl)boronic acid;1,2,4-trimethylbenzene (PubChem CID 159864555) has the molecular formula C31H33BO4 and a molecular weight of 480.41 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)benzaldehyde;(4-formylphenyl)boronic acid;1,2,4-trimethylbenzene.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)benzaldehyde;(4-formylphenyl)boronic acid;1,2,4-trimethylbenzene
PubChem CID159864555
Molecular FormulaC31H33BO4
Molecular Weight480.41 g/mol
Exact Mass480.25
IUPAC Name4-(2,5-dimethylphenyl)benzaldehyde;(4-formylphenyl)boronic acid;1,2,4-trimethylbenzene
SMILESCc1ccc(C)c(-c2ccc(C=O)cc2)c1.Cc1ccc(C)c(C)c1.O=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C15H14O.C9H12.C7H7BO3/c1-11-3-4-12(2)15(9-11)14-7-5-13(10-16)6-8-14;1-7-4-5-8(2)9(3)6-7;9-5-6-1-3-7(4-2-6)8(10)11/h3-10H,1-2H3;4-6H,1-3H3;1-5,10-11H
InChIKeyNROKFXXHLZEKCW-UHFFFAOYSA-N
XLogP5.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 55.57
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)benzaldehyde;(4-formylphenyl)boronic acid;1,2,4-trimethylbenzene?
The IUPAC name of 4-(2,5-dimethylphenyl)benzaldehyde;(4-formylphenyl)boronic acid;1,2,4-trimethylbenzene (CID 159864555) is 4-(2,5-dimethylphenyl)benzaldehyde;(4-formylphenyl)boronic acid;1,2,4-trimethylbenzene.
What is the SMILES notation for 4-(2,5-dimethylphenyl)benzaldehyde;(4-formylphenyl)boronic acid;1,2,4-trimethylbenzene?
The canonical SMILES for 4-(2,5-dimethylphenyl)benzaldehyde;(4-formylphenyl)boronic acid;1,2,4-trimethylbenzene is Cc1ccc(C)c(-c2ccc(C=O)cc2)c1.Cc1ccc(C)c(C)c1.O=Cc1ccc(B(O)O)cc1.
What is the InChIKey of 4-(2,5-dimethylphenyl)benzaldehyde;(4-formylphenyl)boronic acid;1,2,4-trimethylbenzene?
The InChIKey is NROKFXXHLZEKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O.C9H12.C7H7BO3/c1-11-3-4-12(2)15(9-11)14-7-5-13(10-16)6-8-14;1-7-4-5-8(2)9(3)6-7;9-5-6-1-3-7(4-2-6)8(10)11/h3-10H,1-2H3;4-6H,1-3H3;1-5,10-11H.
What are the key properties of 4-(2,5-dimethylphenyl)benzaldehyde;(4-formylphenyl)boronic acid;1,2,4-trimethylbenzene?
4-(2,5-dimethylphenyl)benzaldehyde;(4-formylphenyl)boronic acid;1,2,4-trimethylbenzene has a molecular weight of 480.41 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)benzaldehyde;(4-formylphenyl)boronic acid;1,2,4-trimethylbenzene is sourced from PubChem (CID 159864555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).