2-(5-bromo-1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid

C19H11BrClNO3 — CID 4034964

IUPAC2-(5-bromo-1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid
SMILESCc1ccc(Cl)c2c(C(=O)O)cc(-c3cc4cc(Br)ccc4o3)nc12
InChIInChI=1S/C19H11BrClNO3/c1-9-2-4-13(21)17-12(19(23)24)8-14(22-18(9)17)16-7-10-6-11(20)3-5-15(10)25-16/h2-8H,1H3,(H,23,24)
InChIKeyOBJNMLQFPGHONS-UHFFFAOYSA-N
MW416.66 g/mol
LogP6.07
Rot. Bonds2

About 2-(5-bromo-1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid

2-(5-bromo-1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid (PubChem CID 4034964) has the molecular formula C19H11BrClNO3 and a molecular weight of 416.66 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid
PubChem CID4034964
Molecular FormulaC19H11BrClNO3
Molecular Weight416.66 g/mol
Exact Mass414.96
IUPAC Name2-(5-bromo-1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid
SMILESCc1ccc(Cl)c2c(C(=O)O)cc(-c3cc4cc(Br)ccc4o3)nc12
InChIInChI=1S/C19H11BrClNO3/c1-9-2-4-13(21)17-12(19(23)24)8-14(22-18(9)17)16-7-10-6-11(20)3-5-15(10)25-16/h2-8H,1H3,(H,23,24)
InChIKeyOBJNMLQFPGHONS-UHFFFAOYSA-N
XLogP6.07
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.66
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid
CID 5024096
2-(5-bromo-1-benzofuran-2-yl)-8-chloroquinoline-4-carboxylic acid
CID 4265645
5-chloro-2-(7-methoxy-1-benzofuran-2-yl)-8-methylquinoline-4-carboxylic acid
CID 4689078
2-(5-bromo-1-benzofuran-2-yl)-8-ethylquinoline-4-carboxylic acid
CID 4234786
5-chloro-2-(3,4-dichlorophenyl)-8-methylquinoline-4-carboxylic acid
CID 3952156
2-(5-bromofuran-2-yl)-5,8-dichloroquinoline-4-carboxylic acid
CID 106988492
5-chloro-2-(2,4-difluorophenyl)-8-methylquinoline-4-carboxylic acid
CID 4579091
8-chloro-2-(5-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 5014562
2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
CID 4039688
2-(6-methoxy-1-benzofuran-2-yl)-8-methylquinoline-4-carboxylic acid
CID 4611489
2-(5-chloro-1-benzofuran-2-yl)-6-methoxyquinoline-4-carboxylic acid
CID 5133898
2-(6-methoxy-1-benzofuran-2-yl)-6,8-dimethylquinoline-4-carboxylic acid
CID 3895723

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid?
The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid (CID 4034964) is 2-(5-bromo-1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid?
The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid is Cc1ccc(Cl)c2c(C(=O)O)cc(-c3cc4cc(Br)ccc4o3)nc12.
What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid?
The InChIKey is OBJNMLQFPGHONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrClNO3/c1-9-2-4-13(21)17-12(19(23)24)8-14(22-18(9)17)16-7-10-6-11(20)3-5-15(10)25-16/h2-8H,1H3,(H,23,24).
What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid?
2-(5-bromo-1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid has a molecular weight of 416.66 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 4034964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).