ethyl (4R)-4-(2-fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate

C21H24FNO3 — CID 102317096

IUPACethyl (4R)-4-(2-fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1ccccc1F
InChIInChI=1S/C21H24FNO3/c1-5-26-20(25)16-12(2)23-15-10-11-21(3,4)19(24)18(15)17(16)13-8-6-7-9-14(13)22/h6-9,17,23H,5,10-11H2,1-4H3/t17-/m0/s1
InChIKeyHDLNYMVGPUHVEX-KRWDZBQOSA-N
MW357.43 g/mol
LogP3.99
Rot. Bonds3

About ethyl (4R)-4-(2-fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate

ethyl (4R)-4-(2-fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 102317096) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is ethyl (4R)-4-(2-fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(2-fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID102317096
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Nameethyl (4R)-4-(2-fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1ccccc1F
InChIInChI=1S/C21H24FNO3/c1-5-26-20(25)16-12(2)23-15-10-11-21(3,4)19(24)18(15)17(16)13-8-6-7-9-14(13)22/h6-9,17,23H,5,10-11H2,1-4H3/t17-/m0/s1
InChIKeyHDLNYMVGPUHVEX-KRWDZBQOSA-N
XLogP3.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (4R)-4-(2-fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

Diethyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14420
Ethyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3103193
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-phenyl-, ethyl ester
CID 202803
Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 726136
Diallyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4186881
Dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 702088
ST061321
CID 2864982
Ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 2828582
Diethyl 1,4-dihydro-2,6-dimethyl-4-(4-fluorophenyl)-3,5-pyridinedicarboxylate
CID 680274
Diethyl 4-(4-tert-butylphenyl)-2,6-DI-ME-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1351323
Ethyl 4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2848123
3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 44334371

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(2-fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (4R)-4-(2-fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate (CID 102317096) is ethyl (4R)-4-(2-fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(2-fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (4R)-4-(2-fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1ccccc1F.
What is the InChIKey of ethyl (4R)-4-(2-fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is HDLNYMVGPUHVEX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-5-26-20(25)16-12(2)23-15-10-11-21(3,4)19(24)18(15)17(16)13-8-6-7-9-14(13)22/h6-9,17,23H,5,10-11H2,1-4H3/t17-/m0/s1.
What are the key properties of ethyl (4R)-4-(2-fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
ethyl (4R)-4-(2-fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(2-fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 102317096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).