pentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate

C21H19BrClNO2 — CID 3818106

IUPACpentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate
SMILESCCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C21H19BrClNO2/c1-2-3-4-11-26-21(25)18-13-20(14-5-7-15(22)8-6-14)24-19-10-9-16(23)12-17(18)19/h5-10,12-13H,2-4,11H2,1H3
InChIKeyPSNQAXWQISPIFV-UHFFFAOYSA-N
MW432.75 g/mol
LogP6.66
Rot. Bonds6

About pentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate

pentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate (PubChem CID 3818106) has the molecular formula C21H19BrClNO2 and a molecular weight of 432.75 g/mol. Its IUPAC name is pentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Namepentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate
PubChem CID3818106
Molecular FormulaC21H19BrClNO2
Molecular Weight432.75 g/mol
Exact Mass431.03
IUPAC Namepentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate
SMILESCCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C21H19BrClNO2/c1-2-3-4-11-26-21(25)18-13-20(14-5-7-15(22)8-6-14)24-19-10-9-16(23)12-17(18)19/h5-10,12-13H,2-4,11H2,1H3
InChIKeyPSNQAXWQISPIFV-UHFFFAOYSA-N
XLogP6.66
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.75
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 3752025
pentyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3819494
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate
CID 2063983
hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
CID 3428854
potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate
CID 23711749
[(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 98105191
6-chloro-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 4277393
2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 4562617
hexyl 2-amino-5-chlorobenzoate
CID 63447328
hexadecyl 2,5-dichlorobenzoate
CID 100931505
6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride
CID 46779263
4-chlorobutyl 2-phenylquinoline-4-carboxylate
CID 166607303

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate?
The IUPAC name of pentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate (CID 3818106) is pentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate.
What is the SMILES notation for pentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate?
The canonical SMILES for pentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate is CCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Cl)cc12.
What is the InChIKey of pentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate?
The InChIKey is PSNQAXWQISPIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClNO2/c1-2-3-4-11-26-21(25)18-13-20(14-5-7-15(22)8-6-14)24-19-10-9-16(23)12-17(18)19/h5-10,12-13H,2-4,11H2,1H3.
What are the key properties of pentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate?
pentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate has a molecular weight of 432.75 g/mol, XLogP of 6.66, 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)-6-chloroquinoline-4-carboxylate is sourced from PubChem (CID 3818106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).