[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

C21H18ClFN2O3 — CID 2091899

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)c1C
InChIInChI=1S/C21H18ClFN2O3/c1-3-16-12(2)20(14-6-4-5-7-17(14)24-16)21(27)28-11-19(26)25-18-9-8-13(22)10-15(18)23/h4-10H,3,11H2,1-2H3,(H,25,26)
InChIKeyDOOWDZRMTZHOCW-UHFFFAOYSA-N
MW400.84 g/mol
LogP4.69
Rot. Bonds5

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 2091899) has the molecular formula C21H18ClFN2O3 and a molecular weight of 400.84 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID2091899
Molecular FormulaC21H18ClFN2O3
Molecular Weight400.84 g/mol
Exact Mass400.10
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)c1C
InChIInChI=1S/C21H18ClFN2O3/c1-3-16-12(2)20(14-6-4-5-7-17(14)24-16)21(27)28-11-19(26)25-18-9-8-13(22)10-15(18)23/h4-10H,3,11H2,1-2H3,(H,25,26)
InChIKeyDOOWDZRMTZHOCW-UHFFFAOYSA-N
XLogP4.69
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536301
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 23933540
[2-(methylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2417862
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847154
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847173
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839820
[2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 7846055
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7789135
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592643
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2428274
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 8940274
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2592750

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (CID 2091899) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)c1C.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is DOOWDZRMTZHOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3/c1-3-16-12(2)20(14-6-4-5-7-17(14)24-16)21(27)28-11-19(26)25-18-9-8-13(22)10-15(18)23/h4-10H,3,11H2,1-2H3,(H,25,26).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 400.84 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 2091899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).