prop-2-enyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C20H20FNO3 — CID 78437757

IUPACprop-2-enyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESC=CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)C1c1cccc(F)c1
InChIInChI=1S/C20H20FNO3/c1-3-10-25-20(24)17-12(2)22-15-8-5-9-16(23)19(15)18(17)13-6-4-7-14(21)11-13/h3-4,6-7,11,17-18H,1,5,8-10H2,2H3
InChIKeyMFKLYOIFFYQSHL-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.74
Rot. Bonds4

About prop-2-enyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

prop-2-enyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 78437757) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is prop-2-enyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID78437757
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Nameprop-2-enyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESC=CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)C1c1cccc(F)c1
InChIInChI=1S/C20H20FNO3/c1-3-10-25-20(24)17-12(2)22-15-8-5-9-16(23)19(15)18(17)13-6-4-7-14(21)11-13/h3-4,6-7,11,17-18H,1,5,8-10H2,2H3
InChIKeyMFKLYOIFFYQSHL-UHFFFAOYSA-N
XLogP3.74
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze prop-2-enyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-phenyl-, ethyl ester
CID 202803
Cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2864181
Cyclopentyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2863423
Ethyl 2-ethyl-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3551058
Propan-2-yl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 24154251
Ethyl 2-methyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2763934
Cyclohexyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2873160
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-(4-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2845076
Methyl 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 4415811
2-Ethoxyethyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 624177
Methyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 613196

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of prop-2-enyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 78437757) is prop-2-enyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for prop-2-enyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for prop-2-enyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is C=CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)C1c1cccc(F)c1.
What is the InChIKey of prop-2-enyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is MFKLYOIFFYQSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-3-10-25-20(24)17-12(2)22-15-8-5-9-16(23)19(15)18(17)13-6-4-7-14(21)11-13/h3-4,6-7,11,17-18H,1,5,8-10H2,2H3.
What are the key properties of prop-2-enyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
prop-2-enyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 341.38 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 78437757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).