potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate

C20H17BrKNO3 — CID 23711749

IUPACpotassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate
SMILESCCCCOc1ccc(-c2cc(C(=O)[O-])c3cc(Br)ccc3n2)cc1.[K+]
InChIInChI=1S/C20H18BrNO3.K/c1-2-3-10-25-15-7-4-13(5-8-15)19-12-17(20(23)24)16-11-14(21)6-9-18(16)22-19;/h4-9,11-12H,2-3,10H2,1H3,(H,23,24);/q;+1/p-1
InChIKeyMJLFTSHMRYTOGR-UHFFFAOYSA-M
MW438.36 g/mol
LogP1.21
Rot. Bonds6

About potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate

potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate (PubChem CID 23711749) has the molecular formula C20H17BrKNO3 and a molecular weight of 438.36 g/mol. Its IUPAC name is potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namepotassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate
PubChem CID23711749
Molecular FormulaC20H17BrKNO3
Molecular Weight438.36 g/mol
Exact Mass437.00
IUPAC Namepotassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate
SMILESCCCCOc1ccc(-c2cc(C(=O)[O-])c3cc(Br)ccc3n2)cc1.[K+]
InChIInChI=1S/C20H18BrNO3.K/c1-2-3-10-25-15-7-4-13(5-8-15)19-12-17(20(23)24)16-11-14(21)6-9-18(16)22-19;/h4-9,11-12H,2-3,10H2,1H3,(H,23,24);/q;+1/p-1
InChIKeyMJLFTSHMRYTOGR-UHFFFAOYSA-M
XLogP1.21
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-phenylquinoline-4-carboxylate
CID 6974957
2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid
CID 170148625
6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate
CID 6959218
octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 3752025
6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxylate
CID 5103273
2-(4-bromophenyl)-6-fluoroquinoline-4-carboxylate
CID 4512118
6-ethoxy-2-(4-ethoxyphenyl)quinoline-4-carboxylic acid
CID 3511446
[6-bromo-2-(4-propoxyphenyl)quinolin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 5181062
potassium 6-bromo-2-(5-bromothiophen-2-yl)quinoline-4-carboxylate
CID 23711748
6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid
CID 169069488
pentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate
CID 3818106
6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride
CID 46779263

Frequently Asked Questions

What is the IUPAC name of potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate (CID 23711749) is potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate is CCCCOc1ccc(-c2cc(C(=O)[O-])c3cc(Br)ccc3n2)cc1.[K+].
What is the InChIKey of potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate?
The InChIKey is MJLFTSHMRYTOGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H18BrNO3.K/c1-2-3-10-25-15-7-4-13(5-8-15)19-12-17(20(23)24)16-11-14(21)6-9-18(16)22-19;/h4-9,11-12H,2-3,10H2,1H3,(H,23,24);/q;+1/p-1.
What are the key properties of potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate?
potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate has a molecular weight of 438.36 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 23711749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).