6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid

C21H17ClF2N2O5 — CID 71077378

IUPAC6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
SMILESCCOC(C(=O)NCc1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12)c1c(F)cccc1F
InChIInChI=1S/C21H17ClF2N2O5/c1-2-31-18(16-14(23)4-3-5-15(16)24)20(28)25-9-11-7-12(22)6-10-8-13(21(29)30)19(27)26-17(10)11/h3-8,18H,2,9H2,1H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyNFKCWEUVIIAGLR-UHFFFAOYSA-N
MW450.83 g/mol
LogP3.55
Rot. Bonds7

About 6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid

6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 71077378) has the molecular formula C21H17ClF2N2O5 and a molecular weight of 450.83 g/mol. Its IUPAC name is 6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
PubChem CID71077378
Molecular FormulaC21H17ClF2N2O5
Molecular Weight450.83 g/mol
Exact Mass450.08
IUPAC Name6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
SMILESCCOC(C(=O)NCc1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12)c1c(F)cccc1F
InChIInChI=1S/C21H17ClF2N2O5/c1-2-31-18(16-14(23)4-3-5-15(16)24)20(28)25-9-11-7-12(22)6-10-8-13(21(29)30)19(27)26-17(10)11/h3-8,18H,2,9H2,1H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyNFKCWEUVIIAGLR-UHFFFAOYSA-N
XLogP3.55
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.83
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid with MolForge

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Related Compounds

6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077285
6-chloro-8-[[[2-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077452
6-chloro-8-[[[2-(2-methylphenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077439
6-chloro-2-oxo-8-[[[2-(2,4,5-trifluorophenyl)acetyl]amino]methyl]-1H-quinoline-3-carboxylic acid
CID 71077641
6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077704
6-chloro-8-[1-[(2-ethoxy-2-phenylacetyl)amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077423
6-chloro-2-oxo-8-[(pyridin-3-ylcarbamoylamino)methyl]-1H-quinoline-3-carboxylic acid
CID 71077330
6-chloro-2-oxo-8-[(quinoline-3-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid
CID 71077399
8-bromo-6-chloro-2-oxo-1H-quinoline-3-carboxylic acid
CID 114553154
8-fluoro-7-(3-methylpentan-3-yl)-2-oxo-1H-quinoline-3-carboxylic acid
CID 176988643
6,7,8-trifluoro-2-oxo-1H-quinoline-3-carboxylic acid
CID 22690298
2-oxo-8-pentoxy-1H-quinoline-3-carboxylic acid
CID 141025690

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid (CID 71077378) is 6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid is CCOC(C(=O)NCc1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12)c1c(F)cccc1F.
What is the InChIKey of 6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is NFKCWEUVIIAGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2O5/c1-2-31-18(16-14(23)4-3-5-15(16)24)20(28)25-9-11-7-12(22)6-10-8-13(21(29)30)19(27)26-17(10)11/h3-8,18H,2,9H2,1H3,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 450.83 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 71077378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).