5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid

C24H21NO4 — CID 166690695

IUPAC5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OC4CCC4)ccc(C)c3n2)oc2ccccc12
InChIInChI=1S/C24H21NO4/c1-13-10-11-20(28-15-6-5-7-15)21-17(24(26)27)12-18(25-22(13)21)23-14(2)16-8-3-4-9-19(16)29-23/h3-4,8-12,15H,5-7H2,1-2H3,(H,26,27)
InChIKeyBEXVXTYODNGGBG-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.89
Rot. Bonds4

About 5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid

5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid (PubChem CID 166690695) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
PubChem CID166690695
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OC4CCC4)ccc(C)c3n2)oc2ccccc12
InChIInChI=1S/C24H21NO4/c1-13-10-11-20(28-15-6-5-7-15)21-17(24(26)27)12-18(25-22(13)21)23-14(2)16-8-3-4-9-19(16)29-23/h3-4,8-12,15H,5-7H2,1-2H3,(H,26,27)
InChIKeyBEXVXTYODNGGBG-UHFFFAOYSA-N
XLogP5.89
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(4-phenylcyclohexyl)oxyquinoline-4-carboxylic acid
CID 129028019
5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 140923725
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]quinoline-4-carboxylic acid
CID 129027993
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(piperidin-4-ylmethoxy)quinoline-4-carboxylic acid
CID 145293155
5-hydroxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 137049443
5-[(4-hydroxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027776
8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[[(3R)-oxan-3-yl]methoxy]quinoline-4-carboxylic acid
CID 146346028
sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate
CID 140923649
sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate
CID 140923621
5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027703
sodium;difluoromethoxycyclohexane;5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylate
CID 145293239
sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1,2,2-trimethyl-6-oxopiperidin-4-yl)oxyquinoline-4-carboxylate
CID 140923692

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
The IUPAC name of 5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid (CID 166690695) is 5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid is Cc1c(-c2cc(C(=O)O)c3c(OC4CCC4)ccc(C)c3n2)oc2ccccc12.
What is the InChIKey of 5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
The InChIKey is BEXVXTYODNGGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c1-13-10-11-20(28-15-6-5-7-15)21-17(24(26)27)12-18(25-22(13)21)23-14(2)16-8-3-4-9-19(16)29-23/h3-4,8-12,15H,5-7H2,1-2H3,(H,26,27).
What are the key properties of 5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 166690695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).