pentyl 2-(4-bromophenyl)quinoline-4-carboxylate

C21H20BrNO2 — CID 3819494

IUPACpentyl 2-(4-bromophenyl)quinoline-4-carboxylate
SMILESCCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C21H20BrNO2/c1-2-3-6-13-25-21(24)18-14-20(15-9-11-16(22)12-10-15)23-19-8-5-4-7-17(18)19/h4-5,7-12,14H,2-3,6,13H2,1H3
InChIKeyLGSIVUFKFQMBAC-UHFFFAOYSA-N
MW398.30 g/mol
LogP6.01
Rot. Bonds6

About pentyl 2-(4-bromophenyl)quinoline-4-carboxylate

pentyl 2-(4-bromophenyl)quinoline-4-carboxylate (PubChem CID 3819494) has the molecular formula C21H20BrNO2 and a molecular weight of 398.30 g/mol. Its IUPAC name is pentyl 2-(4-bromophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namepentyl 2-(4-bromophenyl)quinoline-4-carboxylate
PubChem CID3819494
Molecular FormulaC21H20BrNO2
Molecular Weight398.30 g/mol
Exact Mass397.07
IUPAC Namepentyl 2-(4-bromophenyl)quinoline-4-carboxylate
SMILESCCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C21H20BrNO2/c1-2-3-6-13-25-21(24)18-14-20(15-9-11-16(22)12-10-15)23-19-8-5-4-7-17(18)19/h4-5,7-12,14H,2-3,6,13H2,1H3
InChIKeyLGSIVUFKFQMBAC-UHFFFAOYSA-N
XLogP6.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.30
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentyl 2-(4-bromophenyl)quinoline-4-carboxylate 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

octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 3752025
hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
CID 3428854
pentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate
CID 3818106
2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 4562617
methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
4-chlorobutyl 2-phenylquinoline-4-carboxylate
CID 166607303
naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3939151
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate
CID 2383760
(1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate
CID 16568800
(4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate
CID 2404179
2-oxopropyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3948184
butyl 2-fluoroquinoline-4-carboxylate
CID 151844507

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(4-bromophenyl)quinoline-4-carboxylate?
The IUPAC name of pentyl 2-(4-bromophenyl)quinoline-4-carboxylate (CID 3819494) is pentyl 2-(4-bromophenyl)quinoline-4-carboxylate.
What is the SMILES notation for pentyl 2-(4-bromophenyl)quinoline-4-carboxylate?
The canonical SMILES for pentyl 2-(4-bromophenyl)quinoline-4-carboxylate is CCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12.
What is the InChIKey of pentyl 2-(4-bromophenyl)quinoline-4-carboxylate?
The InChIKey is LGSIVUFKFQMBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO2/c1-2-3-6-13-25-21(24)18-14-20(15-9-11-16(22)12-10-15)23-19-8-5-4-7-17(18)19/h4-5,7-12,14H,2-3,6,13H2,1H3.
What are the key properties of pentyl 2-(4-bromophenyl)quinoline-4-carboxylate?
pentyl 2-(4-bromophenyl)quinoline-4-carboxylate has a molecular weight of 398.30 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(4-bromophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3819494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).