2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C22H25F2NO4 — CID 7272481

IUPAC2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCCOCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C22H25F2NO4/c1-3-9-28-10-11-29-22(27)19-13(2)25-17-5-4-6-18(26)21(17)20(19)14-7-8-15(23)16(24)12-14/h7-8,12,19-20H,3-6,9-11H2,1-2H3/t19?,20-/m1/s1
InChIKeyYCQLVQSOQHQILL-GFOWMXPYSA-N
MW405.44 g/mol
LogP4.12
Rot. Bonds7

About 2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7272481) has the molecular formula C22H25F2NO4 and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7272481
Molecular FormulaC22H25F2NO4
Molecular Weight405.44 g/mol
Exact Mass405.18
IUPAC Name2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCCOCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C22H25F2NO4/c1-3-9-28-10-11-29-22(27)19-13(2)25-17-5-4-6-18(26)21(17)20(19)14-7-8-15(23)16(24)12-14/h7-8,12,19-20H,3-6,9-11H2,1-2H3/t19?,20-/m1/s1
InChIKeyYCQLVQSOQHQILL-GFOWMXPYSA-N
XLogP4.12
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-ethoxyethyl (4R)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7312921
propyl (4S)-4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089129
2-ethoxyethyl (4R)-4-(4-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7230293
propyl (4R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7066119
propyl (4R)-4-(3-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089262
butyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087287
2-phenylethyl (4R)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967676
2-ethylsulfanylethyl (4R)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7272494
butyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087340
propyl (4S)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089417
2-methoxyethyl (4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087559
ethyl (4S)-4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089370

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7272481) is 2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for 2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for 2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCCOCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is YCQLVQSOQHQILL-GFOWMXPYSA-N. The full InChI is InChI=1S/C22H25F2NO4/c1-3-9-28-10-11-29-22(27)19-13(2)25-17-5-4-6-18(26)21(17)20(19)14-7-8-15(23)16(24)12-14/h7-8,12,19-20H,3-6,9-11H2,1-2H3/t19?,20-/m1/s1.
What are the key properties of 2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 405.44 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7272481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).