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

C20H21F2NO3 — CID 78429834

IUPACmethyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1c(F)cccc1F
InChIInChI=1S/C20H21F2NO3/c1-10-15(19(25)26-4)18(16-11(21)6-5-7-12(16)22)17-13(23-10)8-20(2,3)9-14(17)24/h5-7,15,18H,8-9H2,1-4H3
InChIKeyAAKBVLOFBLVXCU-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.96
Rot. Bonds2

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

methyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 78429834) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is methyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID78429834
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Namemethyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1c(F)cccc1F
InChIInChI=1S/C20H21F2NO3/c1-10-15(19(25)26-4)18(16-11(21)6-5-7-12(16)22)17-13(23-10)8-20(2,3)9-14(17)24/h5-7,15,18H,8-9H2,1-4H3
InChIKeyAAKBVLOFBLVXCU-UHFFFAOYSA-N
XLogP3.96
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 78429834) is methyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1c(F)cccc1F.
What is the InChIKey of methyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is AAKBVLOFBLVXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-10-15(19(25)26-4)18(16-11(21)6-5-7-12(16)22)17-13(23-10)8-20(2,3)9-14(17)24/h5-7,15,18H,8-9H2,1-4H3.
What are the key properties of methyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 78429834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).