6-bromo-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one

C23H24BrNO4 — CID 57401477

IUPAC6-bromo-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one
SMILESCc1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C23H24BrNO4/c1-15-22(25-21-6-5-17(24)11-20(21)23(15)26)14-29-19-4-2-3-18(12-19)28-13-16-7-9-27-10-8-16/h2-6,11-12,16H,7-10,13-14H2,1H3,(H,25,26)
InChIKeyTXHNPJIYIXRBRG-UHFFFAOYSA-N
MW458.35 g/mol
LogP4.98
Rot. Bonds6

About 6-bromo-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one

6-bromo-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one (PubChem CID 57401477) has the molecular formula C23H24BrNO4 and a molecular weight of 458.35 g/mol. Its IUPAC name is 6-bromo-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-bromo-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one
PubChem CID57401477
Molecular FormulaC23H24BrNO4
Molecular Weight458.35 g/mol
Exact Mass457.09
IUPAC Name6-bromo-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one
SMILESCc1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C23H24BrNO4/c1-15-22(25-21-6-5-17(24)11-20(21)23(15)26)14-29-19-4-2-3-18(12-19)28-13-16-7-9-27-10-8-16/h2-6,11-12,16H,7-10,13-14H2,1H3,(H,25,26)
InChIKeyTXHNPJIYIXRBRG-UHFFFAOYSA-N
XLogP4.98
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one?
The IUPAC name of 6-bromo-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one (CID 57401477) is 6-bromo-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-bromo-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one?
The canonical SMILES for 6-bromo-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one is Cc1c(COc2cccc(OCC3CCOCC3)c2)[nH]c2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one?
The InChIKey is TXHNPJIYIXRBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO4/c1-15-22(25-21-6-5-17(24)11-20(21)23(15)26)14-29-19-4-2-3-18(12-19)28-13-16-7-9-27-10-8-16/h2-6,11-12,16H,7-10,13-14H2,1H3,(H,25,26).
What are the key properties of 6-bromo-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one?
6-bromo-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one has a molecular weight of 458.35 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 57401477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).