(4-formylphenyl)boronic acid;(4-formylphenyl)-methoxyborinic acid;phenylboronic acid

C21H23B3O8 — CID 158856473

IUPAC(4-formylphenyl)boronic acid;(4-formylphenyl)-methoxyborinic acid;phenylboronic acid
SMILESCOB(O)c1ccc(C=O)cc1.O=Cc1ccc(B(O)O)cc1.OB(O)c1ccccc1
InChIInChI=1S/C8H9BO3.C7H7BO3.C6H7BO2/c1-12-9(11)8-4-2-7(6-10)3-5-8;9-5-6-1-3-7(4-2-6)8(10)11;8-7(9)6-4-2-1-3-5-6/h2-6,11H,1H3;1-5,10-11H;1-5,8-9H
InChIKeyJACQMWVZLSNHCG-UHFFFAOYSA-N
MW435.84 g/mol
LogP-1.62
Rot. Bonds6

About (4-formylphenyl)boronic acid;(4-formylphenyl)-methoxyborinic acid;phenylboronic acid

(4-formylphenyl)boronic acid;(4-formylphenyl)-methoxyborinic acid;phenylboronic acid (PubChem CID 158856473) has the molecular formula C21H23B3O8 and a molecular weight of 435.84 g/mol. Its IUPAC name is (4-formylphenyl)boronic acid;(4-formylphenyl)-methoxyborinic acid;phenylboronic acid.

Molecular Properties

Compound Name(4-formylphenyl)boronic acid;(4-formylphenyl)-methoxyborinic acid;phenylboronic acid
PubChem CID158856473
Molecular FormulaC21H23B3O8
Molecular Weight435.84 g/mol
Exact Mass436.17
IUPAC Name(4-formylphenyl)boronic acid;(4-formylphenyl)-methoxyborinic acid;phenylboronic acid
SMILESCOB(O)c1ccc(C=O)cc1.O=Cc1ccc(B(O)O)cc1.OB(O)c1ccccc1
InChIInChI=1S/C8H9BO3.C7H7BO3.C6H7BO2/c1-12-9(11)8-4-2-7(6-10)3-5-8;9-5-6-1-3-7(4-2-6)8(10)11;8-7(9)6-4-2-1-3-5-6/h2-6,11H,1H3;1-5,10-11H;1-5,8-9H
InChIKeyJACQMWVZLSNHCG-UHFFFAOYSA-N
XLogP-1.62
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethylmethanamine;(4-formylphenyl)boronic acid
CID 144500695
acetaldehyde;ethane;phenylboronic acid
CID 90955598
ethane;phenylboronic acid
CID 54560949
phenylboronic acid;propan-2-one
CID 175374589
fluorobenzene;4-methoxybenzaldehyde
CID 175119443
benzene;terephthalaldehyde
CID 163498156
cyclopropene;phenylboronic acid
CID 175112144
benzaldehyde;ethane;methanol
CID 143448374
4-methoxybenzaldehyde;toluene
CID 174462701
4-[(E)-2-(4-formylphenyl)-2-(4-methoxyphenyl)-1-phenylethenyl]benzaldehyde
CID 102406735
4-(N-[4-(N-(4-methoxyphenyl)anilino)phenyl]anilino)benzaldehyde
CID 22973932
benzaldehyde;(2S,5S)-1-[2-[(2S,5S)-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane;[4-(hydroxymethyl)phenyl]boronic acid;(4-methoxyphenyl)-phenylmethanamine
CID 158474744

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl)boronic acid;(4-formylphenyl)-methoxyborinic acid;phenylboronic acid?
The IUPAC name of (4-formylphenyl)boronic acid;(4-formylphenyl)-methoxyborinic acid;phenylboronic acid (CID 158856473) is (4-formylphenyl)boronic acid;(4-formylphenyl)-methoxyborinic acid;phenylboronic acid.
What is the SMILES notation for (4-formylphenyl)boronic acid;(4-formylphenyl)-methoxyborinic acid;phenylboronic acid?
The canonical SMILES for (4-formylphenyl)boronic acid;(4-formylphenyl)-methoxyborinic acid;phenylboronic acid is COB(O)c1ccc(C=O)cc1.O=Cc1ccc(B(O)O)cc1.OB(O)c1ccccc1.
What is the InChIKey of (4-formylphenyl)boronic acid;(4-formylphenyl)-methoxyborinic acid;phenylboronic acid?
The InChIKey is JACQMWVZLSNHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BO3.C7H7BO3.C6H7BO2/c1-12-9(11)8-4-2-7(6-10)3-5-8;9-5-6-1-3-7(4-2-6)8(10)11;8-7(9)6-4-2-1-3-5-6/h2-6,11H,1H3;1-5,10-11H;1-5,8-9H.
What are the key properties of (4-formylphenyl)boronic acid;(4-formylphenyl)-methoxyborinic acid;phenylboronic acid?
(4-formylphenyl)boronic acid;(4-formylphenyl)-methoxyborinic acid;phenylboronic acid has a molecular weight of 435.84 g/mol, XLogP of -1.62, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl)boronic acid;(4-formylphenyl)-methoxyborinic acid;phenylboronic acid is sourced from PubChem (CID 158856473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).