4-bromo-2-ethyl-6-methylquinolin-3-ol;2-ethyl-3-hydroxy-6-methylquinoline-4-carboxylic acid

C25H25BrN2O4 — CID 158504410

IUPAC4-bromo-2-ethyl-6-methylquinolin-3-ol;2-ethyl-3-hydroxy-6-methylquinoline-4-carboxylic acid
SMILESCCc1nc2ccc(C)cc2c(Br)c1O.CCc1nc2ccc(C)cc2c(C(=O)O)c1O
InChIInChI=1S/C13H13NO3.C12H12BrNO/c1-3-9-12(15)11(13(16)17)8-6-7(2)4-5-10(8)14-9;1-3-9-12(15)11(13)8-6-7(2)4-5-10(8)14-9/h4-6,15H,3H2,1-2H3,(H,16,17);4-6,15H,3H2,1-2H3
InChIKeyHKHIFDPQSRIMBK-UHFFFAOYSA-N
MW497.39 g/mol
LogP6.08
Rot. Bonds3

About 4-bromo-2-ethyl-6-methylquinolin-3-ol;2-ethyl-3-hydroxy-6-methylquinoline-4-carboxylic acid

4-bromo-2-ethyl-6-methylquinolin-3-ol;2-ethyl-3-hydroxy-6-methylquinoline-4-carboxylic acid (PubChem CID 158504410) has the molecular formula C25H25BrN2O4 and a molecular weight of 497.39 g/mol. Its IUPAC name is 4-bromo-2-ethyl-6-methylquinolin-3-ol;2-ethyl-3-hydroxy-6-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name4-bromo-2-ethyl-6-methylquinolin-3-ol;2-ethyl-3-hydroxy-6-methylquinoline-4-carboxylic acid
PubChem CID158504410
Molecular FormulaC25H25BrN2O4
Molecular Weight497.39 g/mol
Exact Mass496.10
IUPAC Name4-bromo-2-ethyl-6-methylquinolin-3-ol;2-ethyl-3-hydroxy-6-methylquinoline-4-carboxylic acid
SMILESCCc1nc2ccc(C)cc2c(Br)c1O.CCc1nc2ccc(C)cc2c(C(=O)O)c1O
InChIInChI=1S/C13H13NO3.C12H12BrNO/c1-3-9-12(15)11(13(16)17)8-6-7(2)4-5-10(8)14-9;1-3-9-12(15)11(13)8-6-7(2)4-5-10(8)14-9/h4-6,15H,3H2,1-2H3,(H,16,17);4-6,15H,3H2,1-2H3
InChIKeyHKHIFDPQSRIMBK-UHFFFAOYSA-N
XLogP6.08
TPSA103.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-6-methylquinolin-3-ol;2-ethyl-3-hydroxy-6-methylquinoline-4-carboxylic acid?
The IUPAC name of 4-bromo-2-ethyl-6-methylquinolin-3-ol;2-ethyl-3-hydroxy-6-methylquinoline-4-carboxylic acid (CID 158504410) is 4-bromo-2-ethyl-6-methylquinolin-3-ol;2-ethyl-3-hydroxy-6-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 4-bromo-2-ethyl-6-methylquinolin-3-ol;2-ethyl-3-hydroxy-6-methylquinoline-4-carboxylic acid?
The canonical SMILES for 4-bromo-2-ethyl-6-methylquinolin-3-ol;2-ethyl-3-hydroxy-6-methylquinoline-4-carboxylic acid is CCc1nc2ccc(C)cc2c(Br)c1O.CCc1nc2ccc(C)cc2c(C(=O)O)c1O.
What is the InChIKey of 4-bromo-2-ethyl-6-methylquinolin-3-ol;2-ethyl-3-hydroxy-6-methylquinoline-4-carboxylic acid?
The InChIKey is HKHIFDPQSRIMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3.C12H12BrNO/c1-3-9-12(15)11(13(16)17)8-6-7(2)4-5-10(8)14-9;1-3-9-12(15)11(13)8-6-7(2)4-5-10(8)14-9/h4-6,15H,3H2,1-2H3,(H,16,17);4-6,15H,3H2,1-2H3.
What are the key properties of 4-bromo-2-ethyl-6-methylquinolin-3-ol;2-ethyl-3-hydroxy-6-methylquinoline-4-carboxylic acid?
4-bromo-2-ethyl-6-methylquinolin-3-ol;2-ethyl-3-hydroxy-6-methylquinoline-4-carboxylic acid has a molecular weight of 497.39 g/mol, XLogP of 6.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-6-methylquinolin-3-ol;2-ethyl-3-hydroxy-6-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 158504410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).