3-pyridin-4-ylpropyl 4-bromobenzoate

C15H14BrNO2 — CID 52893750

IUPAC3-pyridin-4-ylpropyl 4-bromobenzoate
SMILESO=C(OCCCc1ccncc1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO2/c16-14-5-3-13(4-6-14)15(18)19-11-1-2-12-7-9-17-10-8-12/h3-10H,1-2,11H2
InChIKeyGHUDIWGZOCIXIM-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.63
Rot. Bonds5

About 3-pyridin-4-ylpropyl 4-bromobenzoate

3-pyridin-4-ylpropyl 4-bromobenzoate (PubChem CID 52893750) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 4-bromobenzoate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 4-bromobenzoate
PubChem CID52893750
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC Name3-pyridin-4-ylpropyl 4-bromobenzoate
SMILESO=C(OCCCc1ccncc1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO2/c16-14-5-3-13(4-6-14)15(18)19-11-1-2-12-7-9-17-10-8-12/h3-10H,1-2,11H2
InChIKeyGHUDIWGZOCIXIM-UHFFFAOYSA-N
XLogP3.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-pyridin-4-ylpropyl 4-bromobenzoate 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-pyridin-4-ylpropyl 4-ethoxybenzoate
CID 134050749
3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate
CID 86917993
3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate
CID 7551907
(4-bromophenyl)methyl pyridine-4-carboxylate
CID 1094796
3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7551903
4-chlorobutyl 4-bromobenzoate
CID 16743393
octadecyl 4-bromobenzoate
CID 543643
4-hydroxybutyl pyridine-4-carboxylate
CID 126720845
3-pyridin-4-ylpropyl 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55487562
4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
CID 91733678
pentyl pyridine-4-carboxylate
CID 531655
3-phenylpropyl 4-chlorobenzoate
CID 576426

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 4-bromobenzoate?
The IUPAC name of 3-pyridin-4-ylpropyl 4-bromobenzoate (CID 52893750) is 3-pyridin-4-ylpropyl 4-bromobenzoate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 4-bromobenzoate?
The canonical SMILES for 3-pyridin-4-ylpropyl 4-bromobenzoate is O=C(OCCCc1ccncc1)c1ccc(Br)cc1.
What is the InChIKey of 3-pyridin-4-ylpropyl 4-bromobenzoate?
The InChIKey is GHUDIWGZOCIXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c16-14-5-3-13(4-6-14)15(18)19-11-1-2-12-7-9-17-10-8-12/h3-10H,1-2,11H2.
What are the key properties of 3-pyridin-4-ylpropyl 4-bromobenzoate?
3-pyridin-4-ylpropyl 4-bromobenzoate has a molecular weight of 320.19 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl 4-bromobenzoate is sourced from PubChem (CID 52893750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).