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

C18H9BrClNO3 — CID 4265645

IUPAC2-(5-bromo-1-benzofuran-2-yl)-8-chloroquinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3cc(Br)ccc3o2)nc2c(Cl)cccc12
InChIInChI=1S/C18H9BrClNO3/c19-10-4-5-15-9(6-10)7-16(24-15)14-8-12(18(22)23)11-2-1-3-13(20)17(11)21-14/h1-8H,(H,22,23)
InChIKeyPMPVGNVESPSTFP-UHFFFAOYSA-N
MW402.63 g/mol
LogP5.76
Rot. Bonds2

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

2-(5-bromo-1-benzofuran-2-yl)-8-chloroquinoline-4-carboxylic acid (PubChem CID 4265645) has the molecular formula C18H9BrClNO3 and a molecular weight of 402.63 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-8-chloroquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-1-benzofuran-2-yl)-8-chloroquinoline-4-carboxylic acid
PubChem CID4265645
Molecular FormulaC18H9BrClNO3
Molecular Weight402.63 g/mol
Exact Mass400.95
IUPAC Name2-(5-bromo-1-benzofuran-2-yl)-8-chloroquinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3cc(Br)ccc3o2)nc2c(Cl)cccc12
InChIInChI=1S/C18H9BrClNO3/c19-10-4-5-15-9(6-10)7-16(24-15)14-8-12(18(22)23)11-2-1-3-13(20)17(11)21-14/h1-8H,(H,22,23)
InChIKeyPMPVGNVESPSTFP-UHFFFAOYSA-N
XLogP5.76
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.63
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-1-benzofuran-2-yl)-8-ethylquinoline-4-carboxylic acid
CID 4234786
8-chloro-2-(5-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 5014562
2-(5-bromo-1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid
CID 4034964
2-(5-chloro-1-benzofuran-2-yl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
CID 4039688
8-chloro-2-(furan-2-yl)quinoline-4-carboxylic acid
CID 3853520
2-(5-methoxy-1-benzofuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid
CID 4006180
2-(1-benzofuran-2-yl)-5-chloro-8-methylquinoline-4-carboxylic acid
CID 5024096
6,8-dichloro-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 5028498
2-(5-bromofuran-2-yl)-8-methylquinoline-4-carboxylic acid
CID 104653272
8-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid
CID 4603899
2-(6-methoxy-1-benzofuran-2-yl)-8-methylquinoline-4-carboxylic acid
CID 4611489
2-(5-methylfuran-2-yl)-8-propan-2-ylquinoline-4-carboxylic acid
CID 3578967

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-8-chloroquinoline-4-carboxylic acid?
The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-8-chloroquinoline-4-carboxylic acid (CID 4265645) is 2-(5-bromo-1-benzofuran-2-yl)-8-chloroquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-8-chloroquinoline-4-carboxylic acid?
The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-8-chloroquinoline-4-carboxylic acid is O=C(O)c1cc(-c2cc3cc(Br)ccc3o2)nc2c(Cl)cccc12.
What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-8-chloroquinoline-4-carboxylic acid?
The InChIKey is PMPVGNVESPSTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrClNO3/c19-10-4-5-15-9(6-10)7-16(24-15)14-8-12(18(22)23)11-2-1-3-13(20)17(11)21-14/h1-8H,(H,22,23).
What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-8-chloroquinoline-4-carboxylic acid?
2-(5-bromo-1-benzofuran-2-yl)-8-chloroquinoline-4-carboxylic acid has a molecular weight of 402.63 g/mol, XLogP of 5.76, 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)-8-chloroquinoline-4-carboxylic acid is sourced from PubChem (CID 4265645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).