5-bromo-1,3-dimethyl-7-[2-(oxan-2-yloxy)ethoxy]quinolin-2-one

C18H22BrNO4 — CID 162753628

IUPAC5-bromo-1,3-dimethyl-7-[2-(oxan-2-yloxy)ethoxy]quinolin-2-one
SMILESCc1cc2c(Br)cc(OCCOC3CCCCO3)cc2n(C)c1=O
InChIInChI=1S/C18H22BrNO4/c1-12-9-14-15(19)10-13(11-16(14)20(2)18(12)21)22-7-8-24-17-5-3-4-6-23-17/h9-11,17H,3-8H2,1-2H3
InChIKeyPDRQCGIQVAMANI-UHFFFAOYSA-N
MW396.28 g/mol
LogP3.53
Rot. Bonds5

About 5-bromo-1,3-dimethyl-7-[2-(oxan-2-yloxy)ethoxy]quinolin-2-one

5-bromo-1,3-dimethyl-7-[2-(oxan-2-yloxy)ethoxy]quinolin-2-one (PubChem CID 162753628) has the molecular formula C18H22BrNO4 and a molecular weight of 396.28 g/mol. Its IUPAC name is 5-bromo-1,3-dimethyl-7-[2-(oxan-2-yloxy)ethoxy]quinolin-2-one.

Molecular Properties

Compound Name5-bromo-1,3-dimethyl-7-[2-(oxan-2-yloxy)ethoxy]quinolin-2-one
PubChem CID162753628
Molecular FormulaC18H22BrNO4
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Name5-bromo-1,3-dimethyl-7-[2-(oxan-2-yloxy)ethoxy]quinolin-2-one
SMILESCc1cc2c(Br)cc(OCCOC3CCCCO3)cc2n(C)c1=O
InChIInChI=1S/C18H22BrNO4/c1-12-9-14-15(19)10-13(11-16(14)20(2)18(12)21)22-7-8-24-17-5-3-4-6-23-17/h9-11,17H,3-8H2,1-2H3
InChIKeyPDRQCGIQVAMANI-UHFFFAOYSA-N
XLogP3.53
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane
CID 67314274
2-bromo-3-methyl-5-[2-(oxan-2-yloxy)ethoxy]pyridine
CID 178150765
4-bromo-2,5-dimethyl-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 118496621
2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
CID 177043004
2-[2-(oxan-2-yloxy)ethoxy]xanthen-9-one
CID 10830997
2-(2-phenoxyethoxy)oxane
CID 11736193
6-amino-3-methyl-1-[3-(oxan-2-yloxy)propyl]quinolin-2-one
CID 155111203
2-[2-(2-bromophenoxy)ethoxy]oxane
CID 11087925
3,4-dimethyl-6-[2-[(2R)-oxan-2-yl]oxyethoxy]pyridazine
CID 99799558
methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 90411719
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione
CID 118863790

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dimethyl-7-[2-(oxan-2-yloxy)ethoxy]quinolin-2-one?
The IUPAC name of 5-bromo-1,3-dimethyl-7-[2-(oxan-2-yloxy)ethoxy]quinolin-2-one (CID 162753628) is 5-bromo-1,3-dimethyl-7-[2-(oxan-2-yloxy)ethoxy]quinolin-2-one.
What is the SMILES notation for 5-bromo-1,3-dimethyl-7-[2-(oxan-2-yloxy)ethoxy]quinolin-2-one?
The canonical SMILES for 5-bromo-1,3-dimethyl-7-[2-(oxan-2-yloxy)ethoxy]quinolin-2-one is Cc1cc2c(Br)cc(OCCOC3CCCCO3)cc2n(C)c1=O.
What is the InChIKey of 5-bromo-1,3-dimethyl-7-[2-(oxan-2-yloxy)ethoxy]quinolin-2-one?
The InChIKey is PDRQCGIQVAMANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4/c1-12-9-14-15(19)10-13(11-16(14)20(2)18(12)21)22-7-8-24-17-5-3-4-6-23-17/h9-11,17H,3-8H2,1-2H3.
What are the key properties of 5-bromo-1,3-dimethyl-7-[2-(oxan-2-yloxy)ethoxy]quinolin-2-one?
5-bromo-1,3-dimethyl-7-[2-(oxan-2-yloxy)ethoxy]quinolin-2-one has a molecular weight of 396.28 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dimethyl-7-[2-(oxan-2-yloxy)ethoxy]quinolin-2-one is sourced from PubChem (CID 162753628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).