2-(5-chloro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid

C22H19ClN2O3 — CID 141344555

IUPAC2-(5-chloro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid
SMILESCC(C)N(C)c1cc2cc(C(=O)O)ccc2nc1-c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C22H19ClN2O3/c1-12(2)25(3)18-10-14-8-13(22(26)27)4-6-17(14)24-21(18)20-11-15-9-16(23)5-7-19(15)28-20/h4-12H,1-3H3,(H,26,27)
InChIKeyHFFFHHCBQYCZEX-UHFFFAOYSA-N
MW394.86 g/mol
LogP5.84
Rot. Bonds4

About 2-(5-chloro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid

2-(5-chloro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid (PubChem CID 141344555) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(5-chloro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid
PubChem CID141344555
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name2-(5-chloro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid
SMILESCC(C)N(C)c1cc2cc(C(=O)O)ccc2nc1-c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C22H19ClN2O3/c1-12(2)25(3)18-10-14-8-13(22(26)27)4-6-17(14)24-21(18)20-11-15-9-16(23)5-7-19(15)28-20/h4-12H,1-3H3,(H,26,27)
InChIKeyHFFFHHCBQYCZEX-UHFFFAOYSA-N
XLogP5.84
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.86
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2H-benzotriazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid
CID 141344712
2-(6-amino-3-pyridinyl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid
CID 141344901
2-(1H-indazol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid
CID 141344445
2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoline-6-carboxylic acid
CID 141344525
2-[5-(dimethylcarbamoyl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid
CID 177195284
2-(3,4-dichlorophenyl)-1-benzofuran-5-carboxylic acid
CID 67551372
3-[cyclopropyl(methyl)amino]-2-phenylquinoline-6-carboxylic acid
CID 141344770
6-chloroquinoline-3-carboxylic acid
CID 14241492
2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
CID 157267531
2-(benzimidazol-1-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid
CID 141344546
propan-2-yl 2-(1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
CID 70661268
2-(5-chloro-1-benzofuran-2-yl)-6-methoxyquinoline-4-carboxylic acid
CID 5133898

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid?
The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid (CID 141344555) is 2-(5-chloro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid.
What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid?
The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid is CC(C)N(C)c1cc2cc(C(=O)O)ccc2nc1-c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid?
The InChIKey is HFFFHHCBQYCZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-12(2)25(3)18-10-14-8-13(22(26)27)4-6-17(14)24-21(18)20-11-15-9-16(23)5-7-19(15)28-20/h4-12H,1-3H3,(H,26,27).
What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid?
2-(5-chloro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid has a molecular weight of 394.86 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylic acid is sourced from PubChem (CID 141344555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).