6-chloro-8-[1-[(2-ethoxy-2-phenylacetyl)amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid

C22H21ClN2O5 — CID 71077423

IUPAC6-chloro-8-[1-[(2-ethoxy-2-phenylacetyl)amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid
SMILESCCOC(C(=O)NC(C)c1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12)c1ccccc1
InChIInChI=1S/C22H21ClN2O5/c1-3-30-19(13-7-5-4-6-8-13)21(27)24-12(2)16-11-15(23)9-14-10-17(22(28)29)20(26)25-18(14)16/h4-12,19H,3H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeySVWXWEQMNGFMFJ-UHFFFAOYSA-N
MW428.87 g/mol
LogP3.83
Rot. Bonds7

About 6-chloro-8-[1-[(2-ethoxy-2-phenylacetyl)amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid

6-chloro-8-[1-[(2-ethoxy-2-phenylacetyl)amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 71077423) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is 6-chloro-8-[1-[(2-ethoxy-2-phenylacetyl)amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-[1-[(2-ethoxy-2-phenylacetyl)amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid
PubChem CID71077423
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name6-chloro-8-[1-[(2-ethoxy-2-phenylacetyl)amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid
SMILESCCOC(C(=O)NC(C)c1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12)c1ccccc1
InChIInChI=1S/C22H21ClN2O5/c1-3-30-19(13-7-5-4-6-8-13)21(27)24-12(2)16-11-15(23)9-14-10-17(22(28)29)20(26)25-18(14)16/h4-12,19H,3H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)
InChIKeySVWXWEQMNGFMFJ-UHFFFAOYSA-N
XLogP3.83
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-8-[[[2-(2,6-difluorophenyl)-2-ethoxyacetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077378
6,7-dichloro-8-[[[2-ethoxy-2-(2-fluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077285
8-[amino(pyridin-2-yl)methyl]-6-chloro-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077433
6-chloro-8-[[[2-(2-methylphenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077439
8-bromo-6-chloro-2-oxo-1H-quinoline-3-carboxylic acid
CID 114553154
2-ethoxy-N-[2-(ethylamino)ethyl]-2-phenylacetamide
CID 119504919
6-chloro-8-[[[2-(4-ethoxy-2,6-difluorophenyl)acetyl]amino]methyl]-2-oxo-1H-quinoline-3-carboxylic acid
CID 71077452
N-[1-(3,4-diethoxyphenyl)ethyl]-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 47071495
2-ethoxy-N-[2-(methylamino)ethyl]-2-phenylacetamide;hydrochloride
CID 119500210
1-(2-chloro-5-fluorophenyl)-2-ethoxy-2-phenylethanone
CID 105394415
(2S)-2-methoxy-2-phenyl-N-[(1R)-1-phenylethyl]acetamide
CID 10378386
5-chloro-7-fluoro-N-[(1R)-1-phenylethyl]-1H-indole-2-carboxamide
CID 118425259

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[1-[(2-ethoxy-2-phenylacetyl)amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-8-[1-[(2-ethoxy-2-phenylacetyl)amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid (CID 71077423) is 6-chloro-8-[1-[(2-ethoxy-2-phenylacetyl)amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-[1-[(2-ethoxy-2-phenylacetyl)amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-[1-[(2-ethoxy-2-phenylacetyl)amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid is CCOC(C(=O)NC(C)c1cc(Cl)cc2cc(C(=O)O)c(=O)[nH]c12)c1ccccc1.
What is the InChIKey of 6-chloro-8-[1-[(2-ethoxy-2-phenylacetyl)amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is SVWXWEQMNGFMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-3-30-19(13-7-5-4-6-8-13)21(27)24-12(2)16-11-15(23)9-14-10-17(22(28)29)20(26)25-18(14)16/h4-12,19H,3H2,1-2H3,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 6-chloro-8-[1-[(2-ethoxy-2-phenylacetyl)amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid?
6-chloro-8-[1-[(2-ethoxy-2-phenylacetyl)amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 428.87 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[1-[(2-ethoxy-2-phenylacetyl)amino]ethyl]-2-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 71077423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).