3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one

C29H38FNO3 — CID 123709521

IUPAC3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OCC)cc3)cn(C(C(C)(C)C)C(C)(C)C)c12
InChIInChI=1S/C29H38FNO3/c1-9-17-34-23-16-15-22(30)24-25(23)31(27(28(3,4)5)29(6,7)8)18-21(26(24)32)19-11-13-20(14-12-19)33-10-2/h11-16,18,27H,9-10,17H2,1-8H3
InChIKeyHRDAQWHFPTYIPU-UHFFFAOYSA-N
MW467.63 g/mol
LogP7.63
Rot. Bonds7

About 3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one

3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one (PubChem CID 123709521) has the molecular formula C29H38FNO3 and a molecular weight of 467.63 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one
PubChem CID123709521
Molecular FormulaC29H38FNO3
Molecular Weight467.63 g/mol
Exact Mass467.28
IUPAC Name3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OCC)cc3)cn(C(C(C)(C)C)C(C)(C)C)c12
InChIInChI=1S/C29H38FNO3/c1-9-17-34-23-16-15-22(30)24-25(23)31(27(28(3,4)5)29(6,7)8)18-21(26(24)32)19-11-13-20(14-12-19)33-10-2/h11-16,18,27H,9-10,17H2,1-8H3
InChIKeyHRDAQWHFPTYIPU-UHFFFAOYSA-N
XLogP7.63
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one with MolForge

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Related Compounds

1-(2-ethoxyethyl)-5-fluoro-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one
CID 66917324
2-[5-fluoro-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-oxo-8-propoxyquinolin-1-yl]butanoic acid
CID 67461628
9-(4-methoxyphenyl)-6-propoxy-7-(2,2,4,4-tetramethylpentan-3-yl)-2,3-dihydro-1H-pyrano[3,2-f]quinolin-10-one
CID 123901009
[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate
CID 141387471
5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one
CID 151128827
N-[3-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]propyl]acetamide
CID 154461103
5-fluoro-1-[2-(3-hydroxypropylsulfonyl)ethyl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one
CID 58492443
tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate
CID 86762137
2-chloro-N-[3-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]propyl]acetamide
CID 58492561
[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate
CID 58492511
[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate
CID 56598860
[8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl dihydrogen phosphate
CID 58492524

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one?
The IUPAC name of 3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one (CID 123709521) is 3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one is CCCOc1ccc(F)c2c(=O)c(-c3ccc(OCC)cc3)cn(C(C(C)(C)C)C(C)(C)C)c12.
What is the InChIKey of 3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one?
The InChIKey is HRDAQWHFPTYIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FNO3/c1-9-17-34-23-16-15-22(30)24-25(23)31(27(28(3,4)5)29(6,7)8)18-21(26(24)32)19-11-13-20(14-12-19)33-10-2/h11-16,18,27H,9-10,17H2,1-8H3.
What are the key properties of 3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one?
3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one has a molecular weight of 467.63 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one is sourced from PubChem (CID 123709521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).