6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid

C22H18ClNO3 — CID 3909464

IUPAC6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid
SMILESCCCCc1ccc2nc(-c3cc4cc(Cl)ccc4o3)cc(C(=O)O)c2c1
InChIInChI=1S/C22H18ClNO3/c1-2-3-4-13-5-7-18-16(9-13)17(22(25)26)12-19(24-18)21-11-14-10-15(23)6-8-20(14)27-21/h5-12H,2-4H2,1H3,(H,25,26)
InChIKeyHUFAHOJOTUCJKM-UHFFFAOYSA-N
MW379.84 g/mol
LogP6.34
Rot. Bonds5

About 6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid

6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid (PubChem CID 3909464) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is 6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid
PubChem CID3909464
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Name6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid
SMILESCCCCc1ccc2nc(-c3cc4cc(Cl)ccc4o3)cc(C(=O)O)c2c1
InChIInChI=1S/C22H18ClNO3/c1-2-3-4-13-5-7-18-16(9-13)17(22(25)26)12-19(24-18)21-11-14-10-15(23)6-8-20(14)27-21/h5-12H,2-4H2,1H3,(H,25,26)
InChIKeyHUFAHOJOTUCJKM-UHFFFAOYSA-N
XLogP6.34
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.84
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-1-benzofuran-2-yl)-6-methoxyquinoline-4-carboxylic acid
CID 5133898
6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 3996403
2-[5-(4-butylphenyl)furan-2-yl]-6-ethylquinoline-4-carboxylic acid
CID 167502276
6-butyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
CID 5129375
6-butyl-2-methylquinoline-4-carboxylic acid
CID 4572965
2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
CID 4039688
6-methoxy-2-(5-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 69110989
methyl 3-[2-(7-chloroquinolin-2-yl)-1-benzofuran-5-yl]-2,2-dimethylpropanoate
CID 22922190
6-chloro-2-(2-methylphenyl)quinoline-4-carboxylic acid;propane
CID 143490047
3-(5-chloro-1-benzofuran-2-yl)pyridine-4-carboxylic acid
CID 114731678
potassium 6-chloro-2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 23688647
6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid
CID 69111148

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
The IUPAC name of 6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid (CID 3909464) is 6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid is CCCCc1ccc2nc(-c3cc4cc(Cl)ccc4o3)cc(C(=O)O)c2c1.
What is the InChIKey of 6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
The InChIKey is HUFAHOJOTUCJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO3/c1-2-3-4-13-5-7-18-16(9-13)17(22(25)26)12-19(24-18)21-11-14-10-15(23)6-8-20(14)27-21/h5-12H,2-4H2,1H3,(H,25,26).
What are the key properties of 6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid has a molecular weight of 379.84 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 3909464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).