6-chloro-8-[[[2-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid

C21H17ClF2N2O5 — CID 71077452

IUPAC6-chloro-8-[[[2-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
SMILESCCOc1cc(F)c(CC(=O)NCc2cc(Cl)cc3cc(C(=O)O)c(=O)[nH]c23)c(F)c1
InChIInChI=1S/C21H17ClF2N2O5/c1-2-31-13-6-16(23)14(17(24)7-13)8-18(27)25-9-11-4-12(22)3-10-5-15(21(29)30)20(28)26-19(10)11/h3-7H,2,8-9H2,1H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyPHBACDYNFKXUTN-UHFFFAOYSA-N
MW450.83 g/mol
LogP3.42
Rot. Bonds7

About 6-chloro-8-[[[2-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid

6-chloro-8-[[[2-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 71077452) has the molecular formula C21H17ClF2N2O5 and a molecular weight of 450.83 g/mol. Its IUPAC name is 6-chloro-8-[[[2-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-[[[2-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
PubChem CID71077452
Molecular FormulaC21H17ClF2N2O5
Molecular Weight450.83 g/mol
Exact Mass450.08
IUPAC Name6-chloro-8-[[[2-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
SMILESCCOc1cc(F)c(CC(=O)NCc2cc(Cl)cc3cc(C(=O)O)c(=O)[nH]c23)c(F)c1
InChIInChI=1S/C21H17ClF2N2O5/c1-2-31-13-6-16(23)14(17(24)7-13)8-18(27)25-9-11-4-12(22)3-10-5-15(21(29)30)20(28)26-19(10)11/h3-7H,2,8-9H2,1H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyPHBACDYNFKXUTN-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-chloro-8-[[[2-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid with MolForge

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Related Compounds

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-[[[2-(2-methylphenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077439
6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077378
6-chloro-2-oxo-8-[(pyrazine-2-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid
CID 71077568
6-chloro-2-oxo-8-[(quinoline-3-carbonylamino)methyl]-1H-quinoline-3-carboxylic acid
CID 71077399
6-chloro-2-oxo-8-[(pyridin-3-ylcarbamoylamino)methyl]-1H-quinoline-3-carboxylic acid
CID 71077330
6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077285
8-bromo-6-chloro-2-oxo-1H-quinoline-3-carboxylic acid
CID 114553154
8-carbamoyl-6-chloro-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077296
6-chloro-8-[1-[(2-ethoxy-2-phenylacetyl)amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077423
6,7,8-trifluoro-2-oxo-1H-quinoline-3-carboxylic acid
CID 22690298

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[[2-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-8-[[[2-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid (CID 71077452) is 6-chloro-8-[[[2-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-[[[2-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-[[[2-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid is CCOc1cc(F)c(CC(=O)NCc2cc(Cl)cc3cc(C(=O)O)c(=O)[nH]c23)c(F)c1.
What is the InChIKey of 6-chloro-8-[[[2-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is PHBACDYNFKXUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2O5/c1-2-31-13-6-16(23)14(17(24)7-13)8-18(27)25-9-11-4-12(22)3-10-5-15(21(29)30)20(28)26-19(10)11/h3-7H,2,8-9H2,1H3,(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 6-chloro-8-[[[2-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid?
6-chloro-8-[[[2-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 450.83 g/mol, XLogP of 3.42, 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-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 71077452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).