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

C21H23F2NO4 — CID 624177

IUPAC2-ethoxyethyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C21H23F2NO4/c1-3-27-9-10-28-21(26)18-12(2)24-16-5-4-6-17(25)20(16)19(18)13-7-8-14(22)15(23)11-13/h7-8,11,19,24H,3-6,9-10H2,1-2H3
InChIKeyVWLUEOYTHQGITG-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.51
Rot. Bonds6

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

2-ethoxyethyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 624177) has the molecular formula C21H23F2NO4 and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-ethoxyethyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID624177
Molecular FormulaC21H23F2NO4
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name2-ethoxyethyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C21H23F2NO4/c1-3-27-9-10-28-21(26)18-12(2)24-16-5-4-6-17(25)20(16)19(18)13-7-8-14(22)15(23)11-13/h7-8,11,19,24H,3-6,9-10H2,1-2H3
InChIKeyVWLUEOYTHQGITG-UHFFFAOYSA-N
XLogP3.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-ethoxyethyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 624177) is 2-ethoxyethyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-ethoxyethyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(F)c(F)c1.
What is the InChIKey of 2-ethoxyethyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is VWLUEOYTHQGITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO4/c1-3-27-9-10-28-21(26)18-12(2)24-16-5-4-6-17(25)20(16)19(18)13-7-8-14(22)15(23)11-13/h7-8,11,19,24H,3-6,9-10H2,1-2H3.
What are the key properties of 2-ethoxyethyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-ethoxyethyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 391.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 624177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).