3-(ethoxymethyl)-2-ethyl-4-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinolin-5-one

C22H28FNO2 — CID 123217817

IUPAC3-(ethoxymethyl)-2-ethyl-4-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinolin-5-one
SMILESCCOCC1C(CC)=NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(F)c1
InChIInChI=1S/C22H28FNO2/c1-5-17-16(13-26-6-2)20(14-8-7-9-15(23)10-14)21-18(24-17)11-22(3,4)12-19(21)25/h7-10,16,20H,5-6,11-13H2,1-4H3
InChIKeyPXOHGENWUOCOEG-UHFFFAOYSA-N
MW357.47 g/mol
LogP5.07
Rot. Bonds5

About 3-(ethoxymethyl)-2-ethyl-4-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinolin-5-one

3-(ethoxymethyl)-2-ethyl-4-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinolin-5-one (PubChem CID 123217817) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is 3-(ethoxymethyl)-2-ethyl-4-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name3-(ethoxymethyl)-2-ethyl-4-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinolin-5-one
PubChem CID123217817
Molecular FormulaC22H28FNO2
Molecular Weight357.47 g/mol
Exact Mass357.21
IUPAC Name3-(ethoxymethyl)-2-ethyl-4-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinolin-5-one
SMILESCCOCC1C(CC)=NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(F)c1
InChIInChI=1S/C22H28FNO2/c1-5-17-16(13-26-6-2)20(14-8-7-9-15(23)10-14)21-18(24-17)11-22(3,4)12-19(21)25/h7-10,16,20H,5-6,11-13H2,1-4H3
InChIKeyPXOHGENWUOCOEG-UHFFFAOYSA-N
XLogP5.07
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.47
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(ethoxymethyl)-2-ethyl-4-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinolin-5-one with MolForge

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Related Compounds

Ethyl 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 74719095
Ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-4,4a,7,8-tetrahydroquinoline-3-carboxylate
CID 90885317
cyclopentyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 74698938
cyclohexyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 74715129
Ethyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 78429833
Methyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 78429834
cyclopentyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 78430201
2-phenylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 78431356
prop-2-enyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 78437757
cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 78445414
cyclohexyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 78463380
cyclohexyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 78471345

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-2-ethyl-4-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 3-(ethoxymethyl)-2-ethyl-4-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinolin-5-one (CID 123217817) is 3-(ethoxymethyl)-2-ethyl-4-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 3-(ethoxymethyl)-2-ethyl-4-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 3-(ethoxymethyl)-2-ethyl-4-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinolin-5-one is CCOCC1C(CC)=NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(F)c1.
What is the InChIKey of 3-(ethoxymethyl)-2-ethyl-4-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is PXOHGENWUOCOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO2/c1-5-17-16(13-26-6-2)20(14-8-7-9-15(23)10-14)21-18(24-17)11-22(3,4)12-19(21)25/h7-10,16,20H,5-6,11-13H2,1-4H3.
What are the key properties of 3-(ethoxymethyl)-2-ethyl-4-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinolin-5-one?
3-(ethoxymethyl)-2-ethyl-4-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 357.47 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-2-ethyl-4-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 123217817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).