6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid

C21H21NO2 — CID 1229845

IUPAC6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid
SMILESCc1ccc2nc(-c3ccc(CC(C)C)cc3)cc(C(=O)O)c2c1
InChIInChI=1S/C21H21NO2/c1-13(2)10-15-5-7-16(8-6-15)20-12-18(21(23)24)17-11-14(3)4-9-19(17)22-20/h4-9,11-13H,10H2,1-3H3,(H,23,24)
InChIKeyAVOIZRYKJIMNGR-UHFFFAOYSA-N
MW319.40 g/mol
LogP5.11
Rot. Bonds4

About 6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid

6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 1229845) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid
PubChem CID1229845
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid
SMILESCc1ccc2nc(-c3ccc(CC(C)C)cc3)cc(C(=O)O)c2c1
InChIInChI=1S/C21H21NO2/c1-13(2)10-15-5-7-16(8-6-15)20-12-18(21(23)24)17-11-14(3)4-9-19(17)22-20/h4-9,11-13H,10H2,1-3H3,(H,23,24)
InChIKeyAVOIZRYKJIMNGR-UHFFFAOYSA-N
XLogP5.11
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid (CID 1229845) is 6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid is Cc1ccc2nc(-c3ccc(CC(C)C)cc3)cc(C(=O)O)c2c1.
What is the InChIKey of 6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is AVOIZRYKJIMNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-13(2)10-15-5-7-16(8-6-15)20-12-18(21(23)24)17-11-14(3)4-9-19(17)22-20/h4-9,11-13H,10H2,1-3H3,(H,23,24).
What are the key properties of 6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid?
6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 1229845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).