methyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C18H17F2NO3 — CID 613196

IUPACmethyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(F)ccc1F
InChIInChI=1S/C18H17F2NO3/c1-9-15(18(23)24-2)16(11-8-10(19)6-7-12(11)20)17-13(21-9)4-3-5-14(17)22/h6-8,16,21H,3-5H2,1-2H3
InChIKeyBEXDEWNYZFMRFL-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.11
Rot. Bonds2

About methyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 613196) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is methyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID613196
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Namemethyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(F)ccc1F
InChIInChI=1S/C18H17F2NO3/c1-9-15(18(23)24-2)16(11-8-10(19)6-7-12(11)20)17-13(21-9)4-3-5-14(17)22/h6-8,16,21H,3-5H2,1-2H3
InChIKeyBEXDEWNYZFMRFL-UHFFFAOYSA-N
XLogP3.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 613196) is methyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(F)ccc1F.
What is the InChIKey of methyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is BEXDEWNYZFMRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c1-9-15(18(23)24-2)16(11-8-10(19)6-7-12(11)20)17-13(21-9)4-3-5-14(17)22/h6-8,16,21H,3-5H2,1-2H3.
What are the key properties of methyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 333.33 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 613196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).