1-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxybutan-2-one

C21H18BrNO3 — CID 4580660

IUPAC1-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxybutan-2-one
SMILESCCC(=O)COc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(C)=O
InChIInChI=1S/C21H18BrNO3/c1-3-16(25)12-26-21-19(13(2)24)20(14-7-5-4-6-8-14)17-11-15(22)9-10-18(17)23-21/h4-11H,3,12H2,1-2H3
InChIKeySLWBYZLLBHQFBI-UHFFFAOYSA-N
MW412.28 g/mol
LogP5.22
Rot. Bonds6

About 1-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxybutan-2-one

1-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxybutan-2-one (PubChem CID 4580660) has the molecular formula C21H18BrNO3 and a molecular weight of 412.28 g/mol. Its IUPAC name is 1-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxybutan-2-one.

Molecular Properties

Compound Name1-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxybutan-2-one
PubChem CID4580660
Molecular FormulaC21H18BrNO3
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name1-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxybutan-2-one
SMILESCCC(=O)COc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(C)=O
InChIInChI=1S/C21H18BrNO3/c1-3-16(25)12-26-21-19(13(2)24)20(14-7-5-4-6-8-14)17-11-15(22)9-10-18(17)23-21/h4-11H,3,12H2,1-2H3
InChIKeySLWBYZLLBHQFBI-UHFFFAOYSA-N
XLogP5.22
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-acetyl-6-chloro-4-phenylquinolin-2-yl)oxy-1-phenylethanone
CID 16585350
1-(6-bromo-2-ethyl-4-phenylquinolin-3-yl)propan-2-one
CID 69343307
ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate
CID 167448651
tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate
CID 122551271
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
3-(3-amino-6-bromo-4-phenylquinolin-2-yl)pentan-3-ol
CID 132590342
1-(2,4-dibromophenoxy)butan-2-one
CID 62038524
methyl 6-bromo-4-pyridin-2-ylquinoline-2-carboxylate
CID 141467629
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
6-bromo-3-methyl-2-phenoxyquinoline-4-carboxylic acid
CID 177209314
1-(4-phenylphenoxy)butan-2-one
CID 62041258
1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone
CID 157054972

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxybutan-2-one?
The IUPAC name of 1-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxybutan-2-one (CID 4580660) is 1-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxybutan-2-one.
What is the SMILES notation for 1-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxybutan-2-one?
The canonical SMILES for 1-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxybutan-2-one is CCC(=O)COc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(C)=O.
What is the InChIKey of 1-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxybutan-2-one?
The InChIKey is SLWBYZLLBHQFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3/c1-3-16(25)12-26-21-19(13(2)24)20(14-7-5-4-6-8-14)17-11-15(22)9-10-18(17)23-21/h4-11H,3,12H2,1-2H3.
What are the key properties of 1-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxybutan-2-one?
1-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxybutan-2-one has a molecular weight of 412.28 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-6-bromo-4-phenylquinolin-2-yl)oxybutan-2-one is sourced from PubChem (CID 4580660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).