[3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]-methylborinic acid

C19H18BNO2 — CID 165007774

IUPAC[3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]-methylborinic acid
SMILESCOc1cc(/C=C/c2cnc3ccccc3c2)cc(B(C)O)c1
InChIInChI=1S/C19H18BNO2/c1-20(22)17-10-14(11-18(12-17)23-2)7-8-15-9-16-5-3-4-6-19(16)21-13-15/h3-13,22H,1-2H3/b8-7+
InChIKeyOQWJRPPHQHWYNR-BQYQJAHWSA-N
MW303.17 g/mol
LogP3.23
Rot. Bonds4

About [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]-methylborinic acid

[3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]-methylborinic acid (PubChem CID 165007774) has the molecular formula C19H18BNO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]-methylborinic acid.

Molecular Properties

Compound Name[3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]-methylborinic acid
PubChem CID165007774
Molecular FormulaC19H18BNO2
Molecular Weight303.17 g/mol
Exact Mass303.14
IUPAC Name[3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]-methylborinic acid
SMILESCOc1cc(/C=C/c2cnc3ccccc3c2)cc(B(C)O)c1
InChIInChI=1S/C19H18BNO2/c1-20(22)17-10-14(11-18(12-17)23-2)7-8-15-9-16-5-3-4-6-19(16)21-13-15/h3-13,22H,1-2H3/b8-7+
InChIKeyOQWJRPPHQHWYNR-BQYQJAHWSA-N
XLogP3.23
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]-methylborinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]-methylborinic acid?
The IUPAC name of [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]-methylborinic acid (CID 165007774) is [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]-methylborinic acid.
What is the SMILES notation for [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]-methylborinic acid?
The canonical SMILES for [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]-methylborinic acid is COc1cc(/C=C/c2cnc3ccccc3c2)cc(B(C)O)c1.
What is the InChIKey of [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]-methylborinic acid?
The InChIKey is OQWJRPPHQHWYNR-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H18BNO2/c1-20(22)17-10-14(11-18(12-17)23-2)7-8-15-9-16-5-3-4-6-19(16)21-13-15/h3-13,22H,1-2H3/b8-7+.
What are the key properties of [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]-methylborinic acid?
[3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]-methylborinic acid has a molecular weight of 303.17 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-5-[(E)-2-quinolin-3-ylethenyl]phenyl]-methylborinic acid is sourced from PubChem (CID 165007774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).