2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid

C19H9ClF3NO3 — CID 4039688

IUPAC2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3cc(Cl)ccc3o2)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C19H9ClF3NO3/c20-10-4-5-15-9(6-10)7-16(27-15)14-8-12(18(25)26)11-2-1-3-13(17(11)24-14)19(21,22)23/h1-8H,(H,25,26)
InChIKeyCKZWFEMHWVNOSJ-UHFFFAOYSA-N
MW391.73 g/mol
LogP6.02
Rot. Bonds2

About 2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid

2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid (PubChem CID 4039688) has the molecular formula C19H9ClF3NO3 and a molecular weight of 391.73 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
PubChem CID4039688
Molecular FormulaC19H9ClF3NO3
Molecular Weight391.73 g/mol
Exact Mass391.02
IUPAC Name2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3cc(Cl)ccc3o2)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C19H9ClF3NO3/c20-10-4-5-15-9(6-10)7-16(27-15)14-8-12(18(25)26)11-2-1-3-13(17(11)24-14)19(21,22)23/h1-8H,(H,25,26)
InChIKeyCKZWFEMHWVNOSJ-UHFFFAOYSA-N
XLogP6.02
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.73
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-1-benzofuran-2-yl)-8-chloroquinoline-4-carboxylic acid
CID 4265645
8-chloro-2-(5-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 5014562
2-(2-chlorophenyl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
CID 3991118
2-(5-chloro-1-benzofuran-2-yl)-6-methoxyquinoline-4-carboxylic acid
CID 5133898
2-(5-bromo-1-benzofuran-2-yl)-8-ethylquinoline-4-carboxylic acid
CID 4234786
2-(5-methoxy-1-benzofuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid
CID 4006180
6-butyl-2-(5-chloro-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 3909464
6-chloro-2-(4-chlorophenyl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
CID 633518
2-(2,5-dimethoxyphenyl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
CID 3469599
2-(4-methoxy-2-methylphenyl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
CID 4041653
2-(6-methoxy-1-benzofuran-2-yl)-8-methylquinoline-4-carboxylic acid
CID 4611489
3-(5-chloro-1-benzofuran-2-yl)pyridine-4-carboxylic acid
CID 114731678

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid?
The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid (CID 4039688) is 2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid is O=C(O)c1cc(-c2cc3cc(Cl)ccc3o2)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of 2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid?
The InChIKey is CKZWFEMHWVNOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClF3NO3/c20-10-4-5-15-9(6-10)7-16(27-15)14-8-12(18(25)26)11-2-1-3-13(17(11)24-14)19(21,22)23/h1-8H,(H,25,26).
What are the key properties of 2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid?
2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid has a molecular weight of 391.73 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 4039688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).