4-(bromomethyl)-3-(4-pyridin-2-ylphenyl)benzoic acid

C19H14BrNO2 — CID 68550431

IUPAC4-(bromomethyl)-3-(4-pyridin-2-ylphenyl)benzoic acid
SMILESO=C(O)c1ccc(CBr)c(-c2ccc(-c3ccccn3)cc2)c1
InChIInChI=1S/C19H14BrNO2/c20-12-16-9-8-15(19(22)23)11-17(16)13-4-6-14(7-5-13)18-3-1-2-10-21-18/h1-11H,12H2,(H,22,23)
InChIKeyYGCOGUBGYGAHLL-UHFFFAOYSA-N
MW368.23 g/mol
LogP5.01
Rot. Bonds4

About 4-(bromomethyl)-3-(4-pyridin-2-ylphenyl)benzoic acid

4-(bromomethyl)-3-(4-pyridin-2-ylphenyl)benzoic acid (PubChem CID 68550431) has the molecular formula C19H14BrNO2 and a molecular weight of 368.23 g/mol. Its IUPAC name is 4-(bromomethyl)-3-(4-pyridin-2-ylphenyl)benzoic acid.

Molecular Properties

Compound Name4-(bromomethyl)-3-(4-pyridin-2-ylphenyl)benzoic acid
PubChem CID68550431
Molecular FormulaC19H14BrNO2
Molecular Weight368.23 g/mol
Exact Mass367.02
IUPAC Name4-(bromomethyl)-3-(4-pyridin-2-ylphenyl)benzoic acid
SMILESO=C(O)c1ccc(CBr)c(-c2ccc(-c3ccccn3)cc2)c1
InChIInChI=1S/C19H14BrNO2/c20-12-16-9-8-15(19(22)23)11-17(16)13-4-6-14(7-5-13)18-3-1-2-10-21-18/h1-11H,12H2,(H,22,23)
InChIKeyYGCOGUBGYGAHLL-UHFFFAOYSA-N
XLogP5.01
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.23
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-3-(4-pyridin-2-ylphenyl)benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-chloro-4-pyridin-2-ylbenzoic acid
CID 68948514
2-pyridin-2-ylpyridine-4-carboxylic acid;dihydrochloride
CID 91928344
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium
CID 14951635
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;osmium;bis(2-pyridin-2-ylpyridine)
CID 162025014
2-[4-(4-carboxyphenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylic acid
CID 102183000
2-phenylpyridine;propan-2-one
CID 174845023
2-(4-pyridin-2-ylphenyl)acetamide
CID 57447645
N-methyl-4-pyridin-2-ylbenzamide
CID 110464841
N-propan-2-yl-4-pyridin-2-ylbenzamide
CID 59672619
2-[methyl-(4-pyridin-2-ylbenzoyl)amino]acetic acid
CID 110464860
4-(bromomethyl)-3-(carboxymethyl)benzoic acid
CID 91883839
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-(4-pyridin-2-ylphenyl)benzoic acid?
The IUPAC name of 4-(bromomethyl)-3-(4-pyridin-2-ylphenyl)benzoic acid (CID 68550431) is 4-(bromomethyl)-3-(4-pyridin-2-ylphenyl)benzoic acid.
What is the SMILES notation for 4-(bromomethyl)-3-(4-pyridin-2-ylphenyl)benzoic acid?
The canonical SMILES for 4-(bromomethyl)-3-(4-pyridin-2-ylphenyl)benzoic acid is O=C(O)c1ccc(CBr)c(-c2ccc(-c3ccccn3)cc2)c1.
What is the InChIKey of 4-(bromomethyl)-3-(4-pyridin-2-ylphenyl)benzoic acid?
The InChIKey is YGCOGUBGYGAHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO2/c20-12-16-9-8-15(19(22)23)11-17(16)13-4-6-14(7-5-13)18-3-1-2-10-21-18/h1-11H,12H2,(H,22,23).
What are the key properties of 4-(bromomethyl)-3-(4-pyridin-2-ylphenyl)benzoic acid?
4-(bromomethyl)-3-(4-pyridin-2-ylphenyl)benzoic acid has a molecular weight of 368.23 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-(4-pyridin-2-ylphenyl)benzoic acid is sourced from PubChem (CID 68550431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).