6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid

C21H12ClNO4 — CID 169334493

IUPAC6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid
SMILESO=Cc1ccc(-c2cccc(-c3cc(C(=O)O)c4cc(Cl)ccc4n3)c2)o1
InChIInChI=1S/C21H12ClNO4/c22-14-4-6-18-16(9-14)17(21(25)26)10-19(23-18)12-2-1-3-13(8-12)20-7-5-15(11-24)27-20/h1-11H,(H,25,26)
InChIKeyXPAAIMSSJZZQKH-UHFFFAOYSA-N
MW377.78 g/mol
LogP5.33
Rot. Bonds4

About 6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid

6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid (PubChem CID 169334493) has the molecular formula C21H12ClNO4 and a molecular weight of 377.78 g/mol. Its IUPAC name is 6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid
PubChem CID169334493
Molecular FormulaC21H12ClNO4
Molecular Weight377.78 g/mol
Exact Mass377.05
IUPAC Name6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid
SMILESO=Cc1ccc(-c2cccc(-c3cc(C(=O)O)c4cc(Cl)ccc4n3)c2)o1
InChIInChI=1S/C21H12ClNO4/c22-14-4-6-18-16(9-14)17(21(25)26)10-19(23-18)12-2-1-3-13(8-12)20-7-5-15(11-24)27-20/h1-11H,(H,25,26)
InChIKeyXPAAIMSSJZZQKH-UHFFFAOYSA-N
XLogP5.33
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.78
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-(5-formylfuran-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid
CID 169334559
6-chloro-2-(3-methylphenyl)quinoline-4-carboxylic acid
CID 3348265
6-bromo-2-(3-chlorophenyl)quinoline-4-carboxylic acid
CID 3972728
6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid
CID 168539371
6-chloro-2-pyridin-4-ylquinoline-4-carboxylic acid
CID 3789667
6-chloro-2-(4-fluorophenyl)quinoline-4-carboxylic acid
CID 3899945
3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid
CID 169334403
6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid
CID 7454997
2-[3-[(1-amino-2-chloroethylidene)amino]phenyl]-6-chloroquinoline-4-carboxylic acid
CID 169367984
2-(3-bromophenyl)-7-chloroquinoline-4-carboxylic acid
CID 63462811
7-(3-chlorophenyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
CID 18073477
2-[4-(5-formylfuran-2-yl)phenyl]-6,8-dimethylquinoline-4-carboxylic acid
CID 169333799

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid (CID 169334493) is 6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid is O=Cc1ccc(-c2cccc(-c3cc(C(=O)O)c4cc(Cl)ccc4n3)c2)o1.
What is the InChIKey of 6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is XPAAIMSSJZZQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClNO4/c22-14-4-6-18-16(9-14)17(21(25)26)10-19(23-18)12-2-1-3-13(8-12)20-7-5-15(11-24)27-20/h1-11H,(H,25,26).
What are the key properties of 6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid?
6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 377.78 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 169334493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).