2-(4-bromo-2-fluorophenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C18H17BrFNO4S — CID 55661300

IUPAC2-(4-bromo-2-fluorophenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C18H17BrFNO4S/c1-26(23,24)14-5-6-16-12(9-14)3-2-8-21(16)18(22)11-25-17-7-4-13(19)10-15(17)20/h4-7,9-10H,2-3,8,11H2,1H3
InChIKeyHIYURPPJYPMHHS-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.35
Rot. Bonds4

About 2-(4-bromo-2-fluorophenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-(4-bromo-2-fluorophenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 55661300) has the molecular formula C18H17BrFNO4S and a molecular weight of 442.31 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID55661300
Molecular FormulaC18H17BrFNO4S
Molecular Weight442.31 g/mol
Exact Mass441.00
IUPAC Name2-(4-bromo-2-fluorophenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C18H17BrFNO4S/c1-26(23,24)14-5-6-16-12(9-14)3-2-8-21(16)18(22)11-25-17-7-4-13(19)10-15(17)20/h4-7,9-10H,2-3,8,11H2,1H3
InChIKeyHIYURPPJYPMHHS-UHFFFAOYSA-N
XLogP3.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 55661300) is 2-(4-bromo-2-fluorophenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)COc1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is HIYURPPJYPMHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO4S/c1-26(23,24)14-5-6-16-12(9-14)3-2-8-21(16)18(22)11-25-17-7-4-13(19)10-15(17)20/h4-7,9-10H,2-3,8,11H2,1H3.
What are the key properties of 2-(4-bromo-2-fluorophenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-(4-bromo-2-fluorophenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 442.31 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 55661300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).