1-(4-bromobutyl)-8-butyl-5-fluoro-3-(4-methoxyphenyl)quinolin-4-one

C24H27BrFNO2 — CID 70226869

IUPAC1-(4-bromobutyl)-8-butyl-5-fluoro-3-(4-methoxyphenyl)quinolin-4-one
SMILESCCCCc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(CCCCBr)c12
InChIInChI=1S/C24H27BrFNO2/c1-3-4-7-18-10-13-21(26)22-23(18)27(15-6-5-14-25)16-20(24(22)28)17-8-11-19(29-2)12-9-17/h8-13,16H,3-7,14-15H2,1-2H3
InChIKeyBWCBCYINTVAGTO-UHFFFAOYSA-N
MW460.39 g/mol
LogP6.33
Rot. Bonds9

About 1-(4-bromobutyl)-8-butyl-5-fluoro-3-(4-methoxyphenyl)quinolin-4-one

1-(4-bromobutyl)-8-butyl-5-fluoro-3-(4-methoxyphenyl)quinolin-4-one (PubChem CID 70226869) has the molecular formula C24H27BrFNO2 and a molecular weight of 460.39 g/mol. Its IUPAC name is 1-(4-bromobutyl)-8-butyl-5-fluoro-3-(4-methoxyphenyl)quinolin-4-one.

Molecular Properties

Compound Name1-(4-bromobutyl)-8-butyl-5-fluoro-3-(4-methoxyphenyl)quinolin-4-one
PubChem CID70226869
Molecular FormulaC24H27BrFNO2
Molecular Weight460.39 g/mol
Exact Mass459.12
IUPAC Name1-(4-bromobutyl)-8-butyl-5-fluoro-3-(4-methoxyphenyl)quinolin-4-one
SMILESCCCCc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(CCCCBr)c12
InChIInChI=1S/C24H27BrFNO2/c1-3-4-7-18-10-13-21(26)22-23(18)27(15-6-5-14-25)16-20(24(22)28)17-8-11-19(29-2)12-9-17/h8-13,16H,3-7,14-15H2,1-2H3
InChIKeyBWCBCYINTVAGTO-UHFFFAOYSA-N
XLogP6.33
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-8-butyl-5-fluoro-3-(4-methoxyphenyl)quinolin-4-one?
The IUPAC name of 1-(4-bromobutyl)-8-butyl-5-fluoro-3-(4-methoxyphenyl)quinolin-4-one (CID 70226869) is 1-(4-bromobutyl)-8-butyl-5-fluoro-3-(4-methoxyphenyl)quinolin-4-one.
What is the SMILES notation for 1-(4-bromobutyl)-8-butyl-5-fluoro-3-(4-methoxyphenyl)quinolin-4-one?
The canonical SMILES for 1-(4-bromobutyl)-8-butyl-5-fluoro-3-(4-methoxyphenyl)quinolin-4-one is CCCCc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(CCCCBr)c12.
What is the InChIKey of 1-(4-bromobutyl)-8-butyl-5-fluoro-3-(4-methoxyphenyl)quinolin-4-one?
The InChIKey is BWCBCYINTVAGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrFNO2/c1-3-4-7-18-10-13-21(26)22-23(18)27(15-6-5-14-25)16-20(24(22)28)17-8-11-19(29-2)12-9-17/h8-13,16H,3-7,14-15H2,1-2H3.
What are the key properties of 1-(4-bromobutyl)-8-butyl-5-fluoro-3-(4-methoxyphenyl)quinolin-4-one?
1-(4-bromobutyl)-8-butyl-5-fluoro-3-(4-methoxyphenyl)quinolin-4-one has a molecular weight of 460.39 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-8-butyl-5-fluoro-3-(4-methoxyphenyl)quinolin-4-one is sourced from PubChem (CID 70226869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).