2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-ethylquinoline-4-carboxylic acid

C19H14BrNO4 — CID 164679514

IUPAC2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-ethylquinoline-4-carboxylic acid
SMILESCCc1ccc2c(C(=O)O)cc(-c3cc(Br)ccc(=O)c3O)nc2c1
InChIInChI=1S/C19H14BrNO4/c1-2-10-3-5-12-13(19(24)25)9-16(21-15(12)7-10)14-8-11(20)4-6-17(22)18(14)23/h3-9H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyZTJSLKQRHOPCRL-UHFFFAOYSA-N
MW400.23 g/mol
LogP3.99
Rot. Bonds3

About 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-ethylquinoline-4-carboxylic acid

2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-ethylquinoline-4-carboxylic acid (PubChem CID 164679514) has the molecular formula C19H14BrNO4 and a molecular weight of 400.23 g/mol. Its IUPAC name is 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-ethylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-ethylquinoline-4-carboxylic acid
PubChem CID164679514
Molecular FormulaC19H14BrNO4
Molecular Weight400.23 g/mol
Exact Mass399.01
IUPAC Name2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-ethylquinoline-4-carboxylic acid
SMILESCCc1ccc2c(C(=O)O)cc(-c3cc(Br)ccc(=O)c3O)nc2c1
InChIInChI=1S/C19H14BrNO4/c1-2-10-3-5-12-13(19(24)25)9-16(21-15(12)7-10)14-8-11(20)4-6-17(22)18(14)23/h3-9H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyZTJSLKQRHOPCRL-UHFFFAOYSA-N
XLogP3.99
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-ethylquinoline-4-carboxylic acid?
The IUPAC name of 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-ethylquinoline-4-carboxylic acid (CID 164679514) is 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-ethylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-ethylquinoline-4-carboxylic acid?
The canonical SMILES for 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-ethylquinoline-4-carboxylic acid is CCc1ccc2c(C(=O)O)cc(-c3cc(Br)ccc(=O)c3O)nc2c1.
What is the InChIKey of 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-ethylquinoline-4-carboxylic acid?
The InChIKey is ZTJSLKQRHOPCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO4/c1-2-10-3-5-12-13(19(24)25)9-16(21-15(12)7-10)14-8-11(20)4-6-17(22)18(14)23/h3-9H,2H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-ethylquinoline-4-carboxylic acid?
2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-ethylquinoline-4-carboxylic acid has a molecular weight of 400.23 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-7-ethylquinoline-4-carboxylic acid is sourced from PubChem (CID 164679514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).