(2-formyl-3-methyl-4-phenylphenyl)boronic acid

C14H13BO3 — CID 156901582

IUPAC(2-formyl-3-methyl-4-phenylphenyl)boronic acid
SMILESCc1c(-c2ccccc2)ccc(B(O)O)c1C=O
InChIInChI=1S/C14H13BO3/c1-10-12(11-5-3-2-4-6-11)7-8-14(15(17)18)13(10)9-16/h2-9,17-18H,1H3
InChIKeyCFWYHIPIIDUWRE-UHFFFAOYSA-N
MW240.07 g/mol
LogP1.15
Rot. Bonds3

About (2-formyl-3-methyl-4-phenylphenyl)boronic acid

(2-formyl-3-methyl-4-phenylphenyl)boronic acid (PubChem CID 156901582) has the molecular formula C14H13BO3 and a molecular weight of 240.07 g/mol. Its IUPAC name is (2-formyl-3-methyl-4-phenylphenyl)boronic acid.

Molecular Properties

Compound Name(2-formyl-3-methyl-4-phenylphenyl)boronic acid
PubChem CID156901582
Molecular FormulaC14H13BO3
Molecular Weight240.07 g/mol
Exact Mass240.10
IUPAC Name(2-formyl-3-methyl-4-phenylphenyl)boronic acid
SMILESCc1c(-c2ccccc2)ccc(B(O)O)c1C=O
InChIInChI=1S/C14H13BO3/c1-10-12(11-5-3-2-4-6-11)7-8-14(15(17)18)13(10)9-16/h2-9,17-18H,1H3
InChIKeyCFWYHIPIIDUWRE-UHFFFAOYSA-N
XLogP1.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.07
LogP ≤ 51.15
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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Frequently Asked Questions

What is the IUPAC name of (2-formyl-3-methyl-4-phenylphenyl)boronic acid?
The IUPAC name of (2-formyl-3-methyl-4-phenylphenyl)boronic acid (CID 156901582) is (2-formyl-3-methyl-4-phenylphenyl)boronic acid.
What is the SMILES notation for (2-formyl-3-methyl-4-phenylphenyl)boronic acid?
The canonical SMILES for (2-formyl-3-methyl-4-phenylphenyl)boronic acid is Cc1c(-c2ccccc2)ccc(B(O)O)c1C=O.
What is the InChIKey of (2-formyl-3-methyl-4-phenylphenyl)boronic acid?
The InChIKey is CFWYHIPIIDUWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BO3/c1-10-12(11-5-3-2-4-6-11)7-8-14(15(17)18)13(10)9-16/h2-9,17-18H,1H3.
What are the key properties of (2-formyl-3-methyl-4-phenylphenyl)boronic acid?
(2-formyl-3-methyl-4-phenylphenyl)boronic acid has a molecular weight of 240.07 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-3-methyl-4-phenylphenyl)boronic acid is sourced from PubChem (CID 156901582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).