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

C20H21F2NO3 — CID 11846111

IUPACmethyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1ccc(F)cc1F
InChIInChI=1S/C20H21F2NO3/c1-10-15(19(25)26-4)16(12-6-5-11(21)9-13(12)22)17-14(23-10)7-8-20(2,3)18(17)24/h5-6,9,16,23H,7-8H2,1-4H3
InChIKeyYGXYOYIYJFWMPL-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.74
Rot. Bonds2

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

methyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 11846111) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is methyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID11846111
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Namemethyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1ccc(F)cc1F
InChIInChI=1S/C20H21F2NO3/c1-10-15(19(25)26-4)16(12-6-5-11(21)9-13(12)22)17-14(23-10)7-8-20(2,3)18(17)24/h5-6,9,16,23H,7-8H2,1-4H3
InChIKeyYGXYOYIYJFWMPL-UHFFFAOYSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-(2,4-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

methyl 2,6,6-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11823986
ethyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11846279
methyl 2,6,6-trimethyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 101090388
ethyl 4-(2,4-dichlorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 10993226
methyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103203
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
methyl (4R,7S)-4-(2-chloro-6-fluorophenyl)-7-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1305246
methyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2873238
methyl (6R)-6-(2,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449396
methyl (4S)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 982919
methyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099463
(4S)-N-(2,4-difluorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1023576

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate (CID 11846111) is methyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)C1c1ccc(F)cc1F.
What is the InChIKey of methyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is YGXYOYIYJFWMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-10-15(19(25)26-4)16(12-6-5-11(21)9-13(12)22)17-14(23-10)7-8-20(2,3)18(17)24/h5-6,9,16,23H,7-8H2,1-4H3.
What are the key properties of methyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
methyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 11846111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).