6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride

C18H13BrClNO3 — CID 46779265

IUPAC6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride
SMILESCOc1ccc(-c2cc(C(=O)Cl)c3cc(Br)ccc3n2)c(OC)c1
InChIInChI=1S/C18H13BrClNO3/c1-23-11-4-5-12(17(8-11)24-2)16-9-14(18(20)22)13-7-10(19)3-6-15(13)21-16/h3-9H,1-2H3
InChIKeyKOJIXYXHNXFBTN-UHFFFAOYSA-N
MW406.66 g/mol
LogP5.06
Rot. Bonds4

About 6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride

6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride (PubChem CID 46779265) has the molecular formula C18H13BrClNO3 and a molecular weight of 406.66 g/mol. Its IUPAC name is 6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride.

Molecular Properties

Compound Name6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride
PubChem CID46779265
Molecular FormulaC18H13BrClNO3
Molecular Weight406.66 g/mol
Exact Mass404.98
IUPAC Name6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride
SMILESCOc1ccc(-c2cc(C(=O)Cl)c3cc(Br)ccc3n2)c(OC)c1
InChIInChI=1S/C18H13BrClNO3/c1-23-11-4-5-12(17(8-11)24-2)16-9-14(18(20)22)13-7-10(19)3-6-15(13)21-16/h3-9H,1-2H3
InChIKeyKOJIXYXHNXFBTN-UHFFFAOYSA-N
XLogP5.06
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-(2,4-dimethoxyphenyl)quinoline-4-carboxylic acid
CID 138811121
6-chloro-2-(2,5-dimethoxyphenyl)quinoline-4-carbonyl chloride
CID 46779420
6-bromo-2-(2-chlorophenyl)quinoline-4-carbonyl chloride
CID 46779275
[2-(2,4-dimethoxyphenyl)-6-methylquinolin-4-yl]-pyrrolidin-1-ylmethanone
CID 42749995
6-bromo-2-(5-methylfuran-2-yl)quinoline-4-carbonyl chloride
CID 46779262
2-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)quinoline-4-carboxamide
CID 4193084
2-(2,4-dimethoxyphenyl)-6-fluoro-N-propylquinoline-4-carboxamide
CID 42750246
2-(2,5-dimethoxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 841838
6-bromo-2-(4-ethylphenyl)quinoline-4-carbonyl chloride
CID 46779263
propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 1379079
6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxylate
CID 5103273
6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-methylquinoline-4-carboxamide
CID 46291486

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride?
The IUPAC name of 6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride (CID 46779265) is 6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride.
What is the SMILES notation for 6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride?
The canonical SMILES for 6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride is COc1ccc(-c2cc(C(=O)Cl)c3cc(Br)ccc3n2)c(OC)c1.
What is the InChIKey of 6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride?
The InChIKey is KOJIXYXHNXFBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClNO3/c1-23-11-4-5-12(17(8-11)24-2)16-9-14(18(20)22)13-7-10(19)3-6-15(13)21-16/h3-9H,1-2H3.
What are the key properties of 6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride?
6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride has a molecular weight of 406.66 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2,4-dimethoxyphenyl)quinoline-4-carbonyl chloride is sourced from PubChem (CID 46779265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).