7-bromo-2-(2-ethylhexyl)-3-hydroxy-3H-benzo[de]isoquinolin-1-one

C20H24BrNO2 — CID 91052529

IUPAC7-bromo-2-(2-ethylhexyl)-3-hydroxy-3H-benzo[de]isoquinolin-1-one
SMILESCCCCC(CC)CN1C(=O)c2ccc(Br)c3cccc(c23)C1O
InChIInChI=1S/C20H24BrNO2/c1-3-5-7-13(4-2)12-22-19(23)15-9-6-8-14-17(21)11-10-16(18(14)15)20(22)24/h6,8-11,13,19,23H,3-5,7,12H2,1-2H3
InChIKeyAVHGPRJCTVIMPJ-UHFFFAOYSA-N
MW390.32 g/mol
LogP5.27
Rot. Bonds6

About 7-bromo-2-(2-ethylhexyl)-3-hydroxy-3H-benzo[de]isoquinolin-1-one

7-bromo-2-(2-ethylhexyl)-3-hydroxy-3H-benzo[de]isoquinolin-1-one (PubChem CID 91052529) has the molecular formula C20H24BrNO2 and a molecular weight of 390.32 g/mol. Its IUPAC name is 7-bromo-2-(2-ethylhexyl)-3-hydroxy-3H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name7-bromo-2-(2-ethylhexyl)-3-hydroxy-3H-benzo[de]isoquinolin-1-one
PubChem CID91052529
Molecular FormulaC20H24BrNO2
Molecular Weight390.32 g/mol
Exact Mass389.10
IUPAC Name7-bromo-2-(2-ethylhexyl)-3-hydroxy-3H-benzo[de]isoquinolin-1-one
SMILESCCCCC(CC)CN1C(=O)c2ccc(Br)c3cccc(c23)C1O
InChIInChI=1S/C20H24BrNO2/c1-3-5-7-13(4-2)12-22-19(23)15-9-6-8-14-17(21)11-10-16(18(14)15)20(22)24/h6,8-11,13,19,23H,3-5,7,12H2,1-2H3
InChIKeyAVHGPRJCTVIMPJ-UHFFFAOYSA-N
XLogP5.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.32
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(2-ethylhexyl)-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
The IUPAC name of 7-bromo-2-(2-ethylhexyl)-3-hydroxy-3H-benzo[de]isoquinolin-1-one (CID 91052529) is 7-bromo-2-(2-ethylhexyl)-3-hydroxy-3H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for 7-bromo-2-(2-ethylhexyl)-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
The canonical SMILES for 7-bromo-2-(2-ethylhexyl)-3-hydroxy-3H-benzo[de]isoquinolin-1-one is CCCCC(CC)CN1C(=O)c2ccc(Br)c3cccc(c23)C1O.
What is the InChIKey of 7-bromo-2-(2-ethylhexyl)-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
The InChIKey is AVHGPRJCTVIMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO2/c1-3-5-7-13(4-2)12-22-19(23)15-9-6-8-14-17(21)11-10-16(18(14)15)20(22)24/h6,8-11,13,19,23H,3-5,7,12H2,1-2H3.
What are the key properties of 7-bromo-2-(2-ethylhexyl)-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
7-bromo-2-(2-ethylhexyl)-3-hydroxy-3H-benzo[de]isoquinolin-1-one has a molecular weight of 390.32 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(2-ethylhexyl)-3-hydroxy-3H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 91052529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).