methyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate

C15H14BrNO3 — CID 23155322

IUPACmethyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CCc2ccc(O)cc2)ccnc1Br
InChIInChI=1S/C15H14BrNO3/c1-20-15(19)13-11(8-9-17-14(13)16)5-2-10-3-6-12(18)7-4-10/h3-4,6-9,18H,2,5H2,1H3
InChIKeyVOCQKWJZVJXAFI-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.12
Rot. Bonds4

About methyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate

methyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate (PubChem CID 23155322) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is methyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate
PubChem CID23155322
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Namemethyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CCc2ccc(O)cc2)ccnc1Br
InChIInChI=1S/C15H14BrNO3/c1-20-15(19)13-11(8-9-17-14(13)16)5-2-10-3-6-12(18)7-4-10/h3-4,6-9,18H,2,5H2,1H3
InChIKeyVOCQKWJZVJXAFI-UHFFFAOYSA-N
XLogP3.12
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate 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 methyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate (CID 23155322) is methyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate is COC(=O)c1c(CCc2ccc(O)cc2)ccnc1Br.
What is the InChIKey of methyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate?
The InChIKey is VOCQKWJZVJXAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-20-15(19)13-11(8-9-17-14(13)16)5-2-10-3-6-12(18)7-4-10/h3-4,6-9,18H,2,5H2,1H3.
What are the key properties of methyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate?
methyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate has a molecular weight of 336.19 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-[2-(4-hydroxyphenyl)ethyl]pyridine-3-carboxylate is sourced from PubChem (CID 23155322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).