(4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid

C22H23BO2 — CID 142235021

IUPAC(4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid
SMILESCc1ccc(B(O)c2ccc(COCCc3ccccc3)cc2)cc1
InChIInChI=1S/C22H23BO2/c1-18-7-11-21(12-8-18)23(24)22-13-9-20(10-14-22)17-25-16-15-19-5-3-2-4-6-19/h2-14,24H,15-17H2,1H3
InChIKeyNNSLRKPKFWJVRK-UHFFFAOYSA-N
MW330.24 g/mol
LogP2.85
Rot. Bonds7

About (4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid

(4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid (PubChem CID 142235021) has the molecular formula C22H23BO2 and a molecular weight of 330.24 g/mol. Its IUPAC name is (4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid.

Molecular Properties

Compound Name(4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid
PubChem CID142235021
Molecular FormulaC22H23BO2
Molecular Weight330.24 g/mol
Exact Mass330.18
IUPAC Name(4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid
SMILESCc1ccc(B(O)c2ccc(COCCc3ccccc3)cc2)cc1
InChIInChI=1S/C22H23BO2/c1-18-7-11-21(12-8-18)23(24)22-13-9-20(10-14-22)17-25-16-15-19-5-3-2-4-6-19/h2-14,24H,15-17H2,1H3
InChIKeyNNSLRKPKFWJVRK-UHFFFAOYSA-N
XLogP2.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid?
The IUPAC name of (4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid (CID 142235021) is (4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid.
What is the SMILES notation for (4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid?
The canonical SMILES for (4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid is Cc1ccc(B(O)c2ccc(COCCc3ccccc3)cc2)cc1.
What is the InChIKey of (4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid?
The InChIKey is NNSLRKPKFWJVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BO2/c1-18-7-11-21(12-8-18)23(24)22-13-9-20(10-14-22)17-25-16-15-19-5-3-2-4-6-19/h2-14,24H,15-17H2,1H3.
What are the key properties of (4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid?
(4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid has a molecular weight of 330.24 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-(2-phenylethoxymethyl)phenyl]borinic acid is sourced from PubChem (CID 142235021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).