4-bromo-2-ethyl-6-methylquinolin-3-ol;1-(2-ethyl-3-hydroxy-6-methylquinolin-4-yl)ethanone

C26H27BrN2O3 — CID 159083965

IUPAC4-bromo-2-ethyl-6-methylquinolin-3-ol;1-(2-ethyl-3-hydroxy-6-methylquinolin-4-yl)ethanone
SMILESCCc1nc2ccc(C)cc2c(Br)c1O.CCc1nc2ccc(C)cc2c(C(C)=O)c1O
InChIInChI=1S/C14H15NO2.C12H12BrNO/c1-4-11-14(17)13(9(3)16)10-7-8(2)5-6-12(10)15-11;1-3-9-12(15)11(13)8-6-7(2)4-5-10(8)14-9/h5-7,17H,4H2,1-3H3;4-6,15H,3H2,1-2H3
InChIKeyKBFABCBUZHONOG-UHFFFAOYSA-N
MW495.42 g/mol
LogP6.59
Rot. Bonds3

About 4-bromo-2-ethyl-6-methylquinolin-3-ol;1-(2-ethyl-3-hydroxy-6-methylquinolin-4-yl)ethanone

4-bromo-2-ethyl-6-methylquinolin-3-ol;1-(2-ethyl-3-hydroxy-6-methylquinolin-4-yl)ethanone (PubChem CID 159083965) has the molecular formula C26H27BrN2O3 and a molecular weight of 495.42 g/mol. Its IUPAC name is 4-bromo-2-ethyl-6-methylquinolin-3-ol;1-(2-ethyl-3-hydroxy-6-methylquinolin-4-yl)ethanone.

Molecular Properties

Compound Name4-bromo-2-ethyl-6-methylquinolin-3-ol;1-(2-ethyl-3-hydroxy-6-methylquinolin-4-yl)ethanone
PubChem CID159083965
Molecular FormulaC26H27BrN2O3
Molecular Weight495.42 g/mol
Exact Mass494.12
IUPAC Name4-bromo-2-ethyl-6-methylquinolin-3-ol;1-(2-ethyl-3-hydroxy-6-methylquinolin-4-yl)ethanone
SMILESCCc1nc2ccc(C)cc2c(Br)c1O.CCc1nc2ccc(C)cc2c(C(C)=O)c1O
InChIInChI=1S/C14H15NO2.C12H12BrNO/c1-4-11-14(17)13(9(3)16)10-7-8(2)5-6-12(10)15-11;1-3-9-12(15)11(13)8-6-7(2)4-5-10(8)14-9/h5-7,17H,4H2,1-3H3;4-6,15H,3H2,1-2H3
InChIKeyKBFABCBUZHONOG-UHFFFAOYSA-N
XLogP6.59
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 56.59
H-Bond Donors ≤ 52
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;1-(2-ethyl-3-hydroxy-6-methylquinolin-4-yl)ethanone?
The IUPAC name of 4-bromo-2-ethyl-6-methylquinolin-3-ol;1-(2-ethyl-3-hydroxy-6-methylquinolin-4-yl)ethanone (CID 159083965) is 4-bromo-2-ethyl-6-methylquinolin-3-ol;1-(2-ethyl-3-hydroxy-6-methylquinolin-4-yl)ethanone.
What is the SMILES notation for 4-bromo-2-ethyl-6-methylquinolin-3-ol;1-(2-ethyl-3-hydroxy-6-methylquinolin-4-yl)ethanone?
The canonical SMILES for 4-bromo-2-ethyl-6-methylquinolin-3-ol;1-(2-ethyl-3-hydroxy-6-methylquinolin-4-yl)ethanone is CCc1nc2ccc(C)cc2c(Br)c1O.CCc1nc2ccc(C)cc2c(C(C)=O)c1O.
What is the InChIKey of 4-bromo-2-ethyl-6-methylquinolin-3-ol;1-(2-ethyl-3-hydroxy-6-methylquinolin-4-yl)ethanone?
The InChIKey is KBFABCBUZHONOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2.C12H12BrNO/c1-4-11-14(17)13(9(3)16)10-7-8(2)5-6-12(10)15-11;1-3-9-12(15)11(13)8-6-7(2)4-5-10(8)14-9/h5-7,17H,4H2,1-3H3;4-6,15H,3H2,1-2H3.
What are the key properties of 4-bromo-2-ethyl-6-methylquinolin-3-ol;1-(2-ethyl-3-hydroxy-6-methylquinolin-4-yl)ethanone?
4-bromo-2-ethyl-6-methylquinolin-3-ol;1-(2-ethyl-3-hydroxy-6-methylquinolin-4-yl)ethanone has a molecular weight of 495.42 g/mol, XLogP of 6.59, 3 rotatable bonds, 2 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;1-(2-ethyl-3-hydroxy-6-methylquinolin-4-yl)ethanone is sourced from PubChem (CID 159083965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).