6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid

C21H21NO2 — CID 5258869

IUPAC6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
SMILESCc1cc(C)c2nc(-c3ccc(C(C)C)cc3)cc(C(=O)O)c2c1
InChIInChI=1S/C21H21NO2/c1-12(2)15-5-7-16(8-6-15)19-11-18(21(23)24)17-10-13(3)9-14(4)20(17)22-19/h5-12H,1-4H3,(H,23,24)
InChIKeyNITKJVQCWWGTJH-UHFFFAOYSA-N
MW319.40 g/mol
LogP5.34
Rot. Bonds3

About 6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid

6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid (PubChem CID 5258869) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
PubChem CID5258869
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
SMILESCc1cc(C)c2nc(-c3ccc(C(C)C)cc3)cc(C(=O)O)c2c1
InChIInChI=1S/C21H21NO2/c1-12(2)15-5-7-16(8-6-15)19-11-18(21(23)24)17-10-13(3)9-14(4)20(17)22-19/h5-12H,1-4H3,(H,23,24)
InChIKeyNITKJVQCWWGTJH-UHFFFAOYSA-N
XLogP5.34
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648262
2-(4-butoxyphenyl)-6,8-dimethylquinoline-4-carboxylic acid
CID 25218882
6,8-dimethyl-2-phenylquinoline-4-carboxylate
CID 7048477
2-(3-bromophenyl)-6,8-dimethylquinoline-4-carboxylic acid
CID 997473
8-bromo-6-methyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 1227056
2-methylpropyl 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648264
2-[4-(5-formylfuran-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid
CID 169333799
N-(3,5-dimethylphenyl)-6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 17260240
2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carbonyl chloride
CID 46779377
methyl 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648155
S-(4-methylphenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carbothioate
CID 19648178
(4-phenylphenyl) 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648246

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid (CID 5258869) is 6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid is Cc1cc(C)c2nc(-c3ccc(C(C)C)cc3)cc(C(=O)O)c2c1.
What is the InChIKey of 6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid?
The InChIKey is NITKJVQCWWGTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-12(2)15-5-7-16(8-6-15)19-11-18(21(23)24)17-10-13(3)9-14(4)20(17)22-19/h5-12H,1-4H3,(H,23,24).
What are the key properties of 6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid?
6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 5258869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).