[2-(2,6-difluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate

C25H18F2N2O3 — CID 16532317

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C25H18F2N2O3/c1-15-22(25(31)32-14-21(30)29-24-18(26)11-7-12-19(24)27)17-10-5-6-13-20(17)28-23(15)16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,29,30)
InChIKeyDCOZGXWNUCJULZ-UHFFFAOYSA-N
MW432.43 g/mol
LogP5.28
Rot. Bonds5

About [2-(2,6-difluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate

[2-(2,6-difluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate (PubChem CID 16532317) has the molecular formula C25H18F2N2O3 and a molecular weight of 432.43 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
PubChem CID16532317
Molecular FormulaC25H18F2N2O3
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C25H18F2N2O3/c1-15-22(25(31)32-14-21(30)29-24-18(26)11-7-12-19(24)27)17-10-5-6-13-20(17)28-23(15)16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,29,30)
InChIKeyDCOZGXWNUCJULZ-UHFFFAOYSA-N
XLogP5.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 7846055
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 16532315
(2-benzamido-2-oxoethyl) 3-methyl-2-phenylquinoline-4-carboxylate
CID 41499799
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2496587
[2-(2-methoxyethylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2096489
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 24518314
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 17261521
[2-(benzhydrylamino)-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2366069
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 16532309
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 5024169
(2-amino-2-oxoethyl) 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2380079
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2580488

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate (CID 16532317) is [2-(2,6-difluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate is Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The InChIKey is DCOZGXWNUCJULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O3/c1-15-22(25(31)32-14-21(30)29-24-18(26)11-7-12-19(24)27)17-10-5-6-13-20(17)28-23(15)16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,29,30).
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate has a molecular weight of 432.43 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 16532317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).