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

C21H23F2NO3 — CID 78429833

IUPACethyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1c(F)cccc1F
InChIInChI=1S/C21H23F2NO3/c1-5-27-20(26)16-11(2)24-14-9-21(3,4)10-15(25)18(14)19(16)17-12(22)7-6-8-13(17)23/h6-8,16,19H,5,9-10H2,1-4H3
InChIKeyRAZLJEXOBVGPBQ-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.35
Rot. Bonds3

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

ethyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 78429833) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is ethyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID78429833
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Nameethyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1c(F)cccc1F
InChIInChI=1S/C21H23F2NO3/c1-5-27-20(26)16-11(2)24-14-9-21(3,4)10-15(25)18(14)19(16)17-12(22)7-6-8-13(17)23/h6-8,16,19H,5,9-10H2,1-4H3
InChIKeyRAZLJEXOBVGPBQ-UHFFFAOYSA-N
XLogP4.35
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

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 7-(4-fluorophenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 74719095
2-Methylpropyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 621726
Ethyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2836896
Ethyl 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3149419
Ethyl 4-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2829274
Propan-2-yl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2836892
Propyl 4-(3,4-difluorophenyl)-1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-3-quinolinecarboxylate
CID 2872565
Ethyl 4-(2,5-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 11846448
Ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-4,4a,7,8-tetrahydroquinoline-3-carboxylate
CID 90885317
2,6,6-Trimethyl-3-carbethoxy-4-(fluorophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline
CID 102317096

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 78429833) is ethyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1c(F)cccc1F.
What is the InChIKey of ethyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is RAZLJEXOBVGPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-5-27-20(26)16-11(2)24-14-9-21(3,4)10-15(25)18(14)19(16)17-12(22)7-6-8-13(17)23/h6-8,16,19H,5,9-10H2,1-4H3.
What are the key properties of ethyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 78429833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).