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

C21H23F2NO3 — CID 11846279

IUPACethyl 4-(2,3-difluorophenyl)-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)C1c1cccc(F)c1F
InChIInChI=1S/C21H23F2NO3/c1-5-27-20(26)15-11(2)24-14-9-10-21(3,4)19(25)17(14)16(15)12-7-6-8-13(22)18(12)23/h6-8,16,24H,5,9-10H2,1-4H3
InChIKeyJCYMAHLXIBCAHW-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.13
Rot. Bonds3

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

ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 11846279) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID11846279
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Nameethyl 4-(2,3-difluorophenyl)-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)C1c1cccc(F)c1F
InChIInChI=1S/C21H23F2NO3/c1-5-27-20(26)15-11(2)24-14-9-10-21(3,4)19(25)17(14)16(15)12-7-6-8-13(22)18(12)23/h6-8,16,24H,5,9-10H2,1-4H3
InChIKeyJCYMAHLXIBCAHW-UHFFFAOYSA-N
XLogP4.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

ethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 10993226
methyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11846111
ethyl (4S)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate;ethyl (4R)-4-(5-bromo-1H-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 139084878
9-(2,3-difluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
CID 70031631
methyl 2,6,6-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11823986
pyridin-3-ylmethyl 4-[2-chloro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 71502999
2-ethylsulfanylethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863287
3-O-ethyl 6-O-methyl 4-(2-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 3158462
methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 101090388
2-ethylbutyl (4R)-4-(2,3-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645339
ethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3149766
ethyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1367562

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate (CID 11846279) is ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2,3-difluorophenyl)-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)C1c1cccc(F)c1F.
What is the InChIKey of ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is JCYMAHLXIBCAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-5-27-20(26)15-11(2)24-14-9-10-21(3,4)19(25)17(14)16(15)12-7-6-8-13(22)18(12)23/h6-8,16,24H,5,9-10H2,1-4H3.
What are the key properties of ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 11846279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).