methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate

C20H16BrNO2 — CID 171545786

IUPACmethyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(-c3ccccc3)cn2)cc1CBr
InChIInChI=1S/C20H16BrNO2/c1-24-20(23)18-9-7-15(11-17(18)12-21)19-10-8-16(13-22-19)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3
InChIKeySYOZXEHGJBMVFU-UHFFFAOYSA-N
MW382.26 g/mol
LogP5.10
Rot. Bonds4

About methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate

methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate (PubChem CID 171545786) has the molecular formula C20H16BrNO2 and a molecular weight of 382.26 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate
PubChem CID171545786
Molecular FormulaC20H16BrNO2
Molecular Weight382.26 g/mol
Exact Mass381.04
IUPAC Namemethyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(-c3ccccc3)cn2)cc1CBr
InChIInChI=1S/C20H16BrNO2/c1-24-20(23)18-9-7-15(11-17(18)12-21)19-10-8-16(13-22-19)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3
InChIKeySYOZXEHGJBMVFU-UHFFFAOYSA-N
XLogP5.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.26
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate 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

methyl 2-(bromomethyl)-4-(6-methoxy-2-pyridinyl)benzoate
CID 171545847
methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
CID 67305902
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid
CID 160711335
methyl 6-phenyl-4-prop-2-ynylpyridine-3-carboxylate
CID 177153446
methyl 3-hydroxy-5-phenylpyridine-2-carboxylate
CID 16681140
6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675
methyl 2-amino-4-phenylbenzoate
CID 53412316
2-(3,5-diphenylphenyl)-5-[6-(3,5-diphenylphenyl)-3-pyridinyl]pyridine
CID 59629341
methyl 3-phenylquinoline-5-carboxylate
CID 15789216

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate?
The IUPAC name of methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate (CID 171545786) is methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate?
The canonical SMILES for methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate is COC(=O)c1ccc(-c2ccc(-c3ccccc3)cn2)cc1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate?
The InChIKey is SYOZXEHGJBMVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO2/c1-24-20(23)18-9-7-15(11-17(18)12-21)19-10-8-16(13-22-19)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3.
What are the key properties of methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate?
methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate has a molecular weight of 382.26 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-4-(5-phenyl-2-pyridinyl)benzoate is sourced from PubChem (CID 171545786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).