7-chloro-8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride

C21H19Cl2NO2 — CID 46779472

IUPAC7-chloro-8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride
SMILESCc1c(Cl)ccc2c(C(=O)Cl)cc(-c3ccc(OCC(C)C)cc3)nc12
InChIInChI=1S/C21H19Cl2NO2/c1-12(2)11-26-15-6-4-14(5-7-15)19-10-17(21(23)25)16-8-9-18(22)13(3)20(16)24-19/h4-10,12H,11H2,1-3H3
InChIKeyBFLXAMOKJJGBIK-UHFFFAOYSA-N
MW388.29 g/mol
LogP6.28
Rot. Bonds5

About 7-chloro-8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride

7-chloro-8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride (PubChem CID 46779472) has the molecular formula C21H19Cl2NO2 and a molecular weight of 388.29 g/mol. Its IUPAC name is 7-chloro-8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride.

Molecular Properties

Compound Name7-chloro-8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride
PubChem CID46779472
Molecular FormulaC21H19Cl2NO2
Molecular Weight388.29 g/mol
Exact Mass387.08
IUPAC Name7-chloro-8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride
SMILESCc1c(Cl)ccc2c(C(=O)Cl)cc(-c3ccc(OCC(C)C)cc3)nc12
InChIInChI=1S/C21H19Cl2NO2/c1-12(2)11-26-15-6-4-14(5-7-15)19-10-17(21(23)25)16-8-9-18(22)13(3)20(16)24-19/h4-10,12H,11H2,1-3H3
InChIKeyBFLXAMOKJJGBIK-UHFFFAOYSA-N
XLogP6.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.29
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-8-methyl-2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl chloride
CID 46779468
7-chloro-2-(3-ethoxyphenyl)-8-methylquinoline-4-carbonyl chloride
CID 46779458
[1-(4-methylphenyl)-1-oxopropan-2-yl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3848079
8-chloro-2-(4-propan-2-ylphenyl)quinoline-4-carbonyl chloride
CID 46779481
[2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3485535
2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carbonyl chloride
CID 46779377
7-chloro-8-methyl-2-pyridin-4-yl-N-[(1S)-1-pyridin-4-ylethyl]quinoline-4-carboxamide
CID 1261502
2-[(7-chloro-8-methyl-2-phenylquinoline-4-carbonyl)amino]ethyl-dimethylazanium
CID 2220589
7-chloro-N-(3,4-dichlorophenyl)-8-methyl-2-phenylquinoline-4-carboxamide
CID 17368895
[1-oxo-1-(4-phenylmethoxyphenyl)propan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5123800
7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylic acid
CID 3322636
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5082823

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride?
The IUPAC name of 7-chloro-8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride (CID 46779472) is 7-chloro-8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride.
What is the SMILES notation for 7-chloro-8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride?
The canonical SMILES for 7-chloro-8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride is Cc1c(Cl)ccc2c(C(=O)Cl)cc(-c3ccc(OCC(C)C)cc3)nc12.
What is the InChIKey of 7-chloro-8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride?
The InChIKey is BFLXAMOKJJGBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO2/c1-12(2)11-26-15-6-4-14(5-7-15)19-10-17(21(23)25)16-8-9-18(22)13(3)20(16)24-19/h4-10,12H,11H2,1-3H3.
What are the key properties of 7-chloro-8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride?
7-chloro-8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride has a molecular weight of 388.29 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride is sourced from PubChem (CID 46779472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).