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

C21H18ClFN2O3 — CID 8536301

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
SMILESCCc1nc2ccccc2c(C)c1C(=O)OCC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H18ClFN2O3/c1-3-16-20(12(2)14-6-4-5-7-17(14)24-16)21(27)28-11-19(26)25-18-9-8-13(23)10-15(18)22/h4-10H,3,11H2,1-2H3,(H,25,26)
InChIKeyNUCWIMMPSRTAJV-UHFFFAOYSA-N
MW400.84 g/mol
LogP4.69
Rot. Bonds5

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

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate (PubChem CID 8536301) has the molecular formula C21H18ClFN2O3 and a molecular weight of 400.84 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
PubChem CID8536301
Molecular FormulaC21H18ClFN2O3
Molecular Weight400.84 g/mol
Exact Mass400.10
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
SMILESCCc1nc2ccccc2c(C)c1C(=O)OCC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H18ClFN2O3/c1-3-16-20(12(2)14-6-4-5-7-17(14)24-16)21(27)28-11-19(26)25-18-9-8-13(23)10-15(18)22/h4-10H,3,11H2,1-2H3,(H,25,26)
InChIKeyNUCWIMMPSRTAJV-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-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2091899
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536278
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536600
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30688302
[2-oxo-2-(propylamino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502181
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8668121
[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 18276425
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515992
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8668101
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 2391802
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501904
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502572

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate (CID 8536301) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate is CCc1nc2ccccc2c(C)c1C(=O)OCC(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate?
The InChIKey is NUCWIMMPSRTAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3/c1-3-16-20(12(2)14-6-4-5-7-17(14)24-16)21(27)28-11-19(26)25-18-9-8-13(23)10-15(18)22/h4-10H,3,11H2,1-2H3,(H,25,26).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-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-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 8536301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).