3,6-dimethyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid

C21H21NO3 — CID 5113292

IUPAC3,6-dimethyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid
SMILESCCCOc1ccc(-c2nc3ccc(C)cc3c(C(=O)O)c2C)cc1
InChIInChI=1S/C21H21NO3/c1-4-11-25-16-8-6-15(7-9-16)20-14(3)19(21(23)24)17-12-13(2)5-10-18(17)22-20/h5-10,12H,4,11H2,1-3H3,(H,23,24)
InChIKeyHBNOUDVKMPXCOM-UHFFFAOYSA-N
MW335.40 g/mol
LogP5.01
Rot. Bonds5

About 3,6-dimethyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid

3,6-dimethyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid (PubChem CID 5113292) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3,6-dimethyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid
PubChem CID5113292
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name3,6-dimethyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid
SMILESCCCOc1ccc(-c2nc3ccc(C)cc3c(C(=O)O)c2C)cc1
InChIInChI=1S/C21H21NO3/c1-4-11-25-16-8-6-15(7-9-16)20-14(3)19(21(23)24)17-12-13(2)5-10-18(17)22-20/h5-10,12H,4,11H2,1-3H3,(H,23,24)
InChIKeyHBNOUDVKMPXCOM-UHFFFAOYSA-N
XLogP5.01
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.40
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 4712139
6-bromo-2-(4-ethoxyphenyl)-3-methylquinoline-4-carboxylate
CID 4653522
3-(dimethylamino)-6-methyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 16643744
2-methyl-4-(4-propoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 82301600
6-fluoro-2-[4-(4-hydroxyphenyl)phenyl]-3-methylquinoline-4-carboxylic acid
CID 136722831
6-methyl-2-(4-methylphenyl)-3-pyrrolidin-1-ylquinoline-4-carboxylic acid
CID 16643746
6-methyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylic acid
CID 4711644
2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 153380378
[3,6-dimethyl-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 31223639
6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 159151175
6-methyl-2-(4-methylphenyl)-3-pyrazol-1-ylquinoline-4-carboxylic acid
CID 16643751
2-[4-(2-hydroxyethoxy)phenyl]-6-methyl-3H-quinazolin-4-one
CID 136703862

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 3,6-dimethyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid (CID 5113292) is 3,6-dimethyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 3,6-dimethyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 3,6-dimethyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid is CCCOc1ccc(-c2nc3ccc(C)cc3c(C(=O)O)c2C)cc1.
What is the InChIKey of 3,6-dimethyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid?
The InChIKey is HBNOUDVKMPXCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-4-11-25-16-8-6-15(7-9-16)20-14(3)19(21(23)24)17-12-13(2)5-10-18(17)22-20/h5-10,12H,4,11H2,1-3H3,(H,23,24).
What are the key properties of 3,6-dimethyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid?
3,6-dimethyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-(4-propoxyphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 5113292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).