6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride

C18H13BrClNO — CID 46779263

IUPAC6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride
SMILESCCc1ccc(-c2cc(C(=O)Cl)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C18H13BrClNO/c1-2-11-3-5-12(6-4-11)17-10-15(18(20)22)14-9-13(19)7-8-16(14)21-17/h3-10H,2H2,1H3
InChIKeyISZRZRXMCQGVAM-UHFFFAOYSA-N
MW374.67 g/mol
LogP5.61
Rot. Bonds3

About 6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride

6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride (PubChem CID 46779263) has the molecular formula C18H13BrClNO and a molecular weight of 374.67 g/mol. Its IUPAC name is 6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride.

Molecular Properties

Compound Name6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride
PubChem CID46779263
Molecular FormulaC18H13BrClNO
Molecular Weight374.67 g/mol
Exact Mass372.99
IUPAC Name6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride
SMILESCCc1ccc(-c2cc(C(=O)Cl)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C18H13BrClNO/c1-2-11-3-5-12(6-4-11)17-10-15(18(20)22)14-9-13(19)7-8-16(14)21-17/h3-10H,2H2,1H3
InChIKeyISZRZRXMCQGVAM-UHFFFAOYSA-N
XLogP5.61
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.67
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenyl)-6-methylquinoline-4-carboxylic acid
CID 1225955
6-bromo-2-(2-chlorophenyl)quinoline-4-carbonyl chloride
CID 46779275
6-ethyl-2-(3-methoxyphenyl)quinoline-4-carbonyl chloride
CID 46779788
octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 3752025
6-bromo-2-(5-methylfuran-2-yl)quinoline-4-carbonyl chloride
CID 46779262
methyl 6-bromo-2-pyridin-4-ylquinoline-4-carboxylate
CID 17255626
2-(4-ethylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
CID 4303527
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone
CID 4748037
6-bromo-2-phenylquinoline-4-carboxylate
CID 6974957
2-(4-ethoxyphenyl)-6-ethylquinoline-4-carboxylic acid
CID 4021744
6-bromo-2-(4-methylsulfanylphenyl)quinoline-4-carboxylate
CID 6959218
[(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 98105191

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride?
The IUPAC name of 6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride (CID 46779263) is 6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride.
What is the SMILES notation for 6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride?
The canonical SMILES for 6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride is CCc1ccc(-c2cc(C(=O)Cl)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of 6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride?
The InChIKey is ISZRZRXMCQGVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClNO/c1-2-11-3-5-12(6-4-11)17-10-15(18(20)22)14-9-13(19)7-8-16(14)21-17/h3-10H,2H2,1H3.
What are the key properties of 6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride?
6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride has a molecular weight of 374.67 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride is sourced from PubChem (CID 46779263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).